cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene

C180H242F6N2O4S — CID 159300504

IUPACcumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESC.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1F.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1cccs1.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C10H13F.C10H11N.4C10H14O.5C10H14.C9H10F2.3C9H11F.2C9H12.C8H11N.C7H10S.CH4/c1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-3-5-8(10)9(7)11;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8-7;/h4-7H,1-3H3;3-6,8H,1-2H3;4*4-8H,1-3H3;5*4-8H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1H4
InChIKeyLBGQUVVARHFXCF-UHFFFAOYSA-N
MW2643.98 g/mol
LogP56.07
Rot. Bonds23

About cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene

cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene (PubChem CID 159300504) has the molecular formula C180H242F6N2O4S and a molecular weight of 2643.98 g/mol. Its IUPAC name is cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene
PubChem CID159300504
Molecular FormulaC180H242F6N2O4S
Molecular Weight2643.98 g/mol
Exact Mass2641.84
IUPAC Namecumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESC.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1F.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1cccs1.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C10H13F.C10H11N.4C10H14O.5C10H14.C9H10F2.3C9H11F.2C9H12.C8H11N.C7H10S.CH4/c1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-3-5-8(10)9(7)11;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8-7;/h4-7H,1-3H3;3-6,8H,1-2H3;4*4-8H,1-3H3;5*4-8H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1H4
InChIKeyLBGQUVVARHFXCF-UHFFFAOYSA-N
XLogP56.07
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms193
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002643.98
LogP ≤ 556.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene with MolForge

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Related Compounds

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2-[4-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyridine
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3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
CID 158094792
butylbenzene;2-ethoxy-1,3-dimethylbenzene;1-ethoxy-4-fluorobenzene;3-ethylsulfanylpyridine;1-fluoro-4-propylbenzene;hexylbenzene;1-methoxy-4-propylbenzene;1-(2-methylpropyl)-4-propylbenzene;octylbenzene;1-phenyl-4-[(E)-prop-1-enyl]benzene;1-phenyl-4-propylbenzene;[(E)-prop-1-enyl]benzene;propylbenzene;1-propylpiperidine;3-propylpyridine;1-propyl-4-(trifluoromethyl)benzene;undecylbenzene
CID 158421842
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CID 160938413
1,3-Difluoro-5-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-isocyano-3-propan-2-yl-5-(trifluoromethyl)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-2-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)pyridine
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Frequently Asked Questions

What is the IUPAC name of cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene?
The IUPAC name of cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene (CID 159300504) is cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene?
The canonical SMILES for cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene is C.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1F.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1F.CC(C)c1ccccn1.CC(C)c1cccs1.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.
What is the InChIKey of cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene?
The InChIKey is LBGQUVVARHFXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F.C10H11N.4C10H14O.5C10H14.C9H10F2.3C9H11F.2C9H12.C8H11N.C7H10S.CH4/c1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-3-5-8(10)9(7)11;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8-7;/h4-7H,1-3H3;3-6,8H,1-2H3;4*4-8H,1-3H3;5*4-8H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene?
cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene has a molecular weight of 2643.98 g/mol, XLogP of 56.07, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,2-difluoro-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);methane;1-methoxy-2-propan-2-ylbenzene;bis(1-methoxy-3-propan-2-ylbenzene);1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);4-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;2-propan-2-ylthiophene is sourced from PubChem (CID 159300504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).