cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran

C138H203F4N7O4S2 — CID 158591360

IUPACcumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran
SMILESCC(C)C(C)C.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn(C)cn1.CC(C)c1nccn1C.CCCCC(C)C.Cc1cc(C(C)C)ccc1F.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(F)cc1C(C)C.Cc1cccc(C(C)C)c1.Cc1nc(C)c(C(C)C)s1.Cc1oncc1C(C)C
InChIInChI=1S/C10H12F2.2C10H13F.C10H11NS.C10H12O2.3C10H14.C9H12.C8H13NS.2C7H12N2.C7H11NO.C7H10O.C7H16.C6H14/c1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)10-6-9(11)5-4-8(10)3;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)9-6-4-3-5-7-9;1-5(2)8-6(3)9-7(4)10-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-5(2)7-4-8-9-6(7)3;1-6(2)7-4-3-5-8-7;1-4-5-6-7(2)3;1-5(2)6(3)4/h4-6H,1-3H3;2*4-7H,1-3H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3*4-8H,1-3H3;3-8H,1-2H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3
InChIKeyHUMDQNJXFDWHDL-UHFFFAOYSA-N
MW2164.31 g/mol
LogP43.65
Rot. Bonds18

About cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran

cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran (PubChem CID 158591360) has the molecular formula C138H203F4N7O4S2 and a molecular weight of 2164.31 g/mol. Its IUPAC name is cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran.

Molecular Properties

Compound Namecumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran
PubChem CID158591360
Molecular FormulaC138H203F4N7O4S2
Molecular Weight2164.31 g/mol
Exact Mass2162.53
IUPAC Namecumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran
SMILESCC(C)C(C)C.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn(C)cn1.CC(C)c1nccn1C.CCCCC(C)C.Cc1cc(C(C)C)ccc1F.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(F)cc1C(C)C.Cc1cccc(C(C)C)c1.Cc1nc(C)c(C(C)C)s1.Cc1oncc1C(C)C
InChIInChI=1S/C10H12F2.2C10H13F.C10H11NS.C10H12O2.3C10H14.C9H12.C8H13NS.2C7H12N2.C7H11NO.C7H10O.C7H16.C6H14/c1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)10-6-9(11)5-4-8(10)3;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)9-6-4-3-5-7-9;1-5(2)8-6(3)9-7(4)10-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-5(2)7-4-8-9-6(7)3;1-6(2)7-4-3-5-8-7;1-4-5-6-7(2)3;1-5(2)6(3)4/h4-6H,1-3H3;2*4-7H,1-3H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3*4-8H,1-3H3;3-8H,1-2H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3
InChIKeyHUMDQNJXFDWHDL-UHFFFAOYSA-N
XLogP43.65
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002164.31
LogP ≤ 543.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran with MolForge

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Related Compounds

1-[5-(1,3-Benzodioxol-5-yl)-4-(1,3-benzothiazol-2-yl)-3-(1,3-benzothiazol-6-yl)-2-imidazo[1,2-a]pyridin-8-yl-1-(1,2-oxazol-4-yl)-3,4,5,5-tetrakis[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-pyridinyl]pentan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 132259906
2,2-difluoro-5-methyl-1,3-benzodioxole;2,6-dimethyl-1H-benzimidazole;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1H-indole;2,6-dimethyl-1H-indole;2-ethyl-6-methyl-1-benzofuran;methane;6-methyl-1H-benzimidazol-2-amine;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazol-2-amine;5-methyl-1,3-benzothiazole;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-isoindole;6-methylimidazo[1,2-a]pyridin-2-amine;5-methyl-1H-indole;7-methyl-1H-indole;6-methyl-2-pyridin-2-yl-1H-benzimidazole;1,2,5-trimethylindole
CID 157425506
cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;(E)-1-(2,4-difluorophenyl)-5-methylhex-3-en-2-one;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;2-methylpropanamide;1-methyl-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran
CID 158114812
4-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;3-tert-butyl-1H-indene;2-tert-butyl-3H-indole;5-tert-butyl-1,2-oxazole;2-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene
CID 160255156
Cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene
CID 161291023
Cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-2,3-dihydro-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran
CID 161426255
tert-butylbenzene;4-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-chlorobenzene;2-tert-butylfuran;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;3-tert-butyl-1H-indene;2-tert-butyl-3H-indole;1-tert-butyl-3-methylbenzene;5-tert-butyl-1,2-oxazole;2-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene
CID 161936822

Frequently Asked Questions

What is the IUPAC name of cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran?
The IUPAC name of cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran (CID 158591360) is cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran.
What is the SMILES notation for cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran?
The canonical SMILES for cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran is CC(C)C(C)C.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn(C)cn1.CC(C)c1nccn1C.CCCCC(C)C.Cc1cc(C(C)C)ccc1F.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(F)cc1C(C)C.Cc1cccc(C(C)C)c1.Cc1nc(C)c(C(C)C)s1.Cc1oncc1C(C)C.
What is the InChIKey of cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran?
The InChIKey is HUMDQNJXFDWHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.2C10H13F.C10H11NS.C10H12O2.3C10H14.C9H12.C8H13NS.2C7H12N2.C7H11NO.C7H10O.C7H16.C6H14/c1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)10-6-9(11)5-4-8(10)3;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)9-6-4-3-5-7-9;1-5(2)8-6(3)9-7(4)10-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-5(2)7-4-8-9-6(7)3;1-6(2)7-4-3-5-8-7;1-4-5-6-7(2)3;1-5(2)6(3)4/h4-6H,1-3H3;2*4-7H,1-3H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3*4-8H,1-3H3;3-8H,1-2H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3.
What are the key properties of cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran?
cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran has a molecular weight of 2164.31 g/mol, XLogP of 43.65, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;2-methylhexane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran is sourced from PubChem (CID 158591360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).