1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene

C108H139F11N4O8 — CID 160991328

IUPAC1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cc(F)c(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(N2CCN(C)CC2)cc1.CC(C)c1ccc(N2CCOCC2)c(F)c1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.COc1ccc(C(C)C)cc1OC
InChIInChI=1S/C14H22N2.C13H18FNO.C13H19NO.C11H14O2.C11H16O2.C10H12O2.2C9H9F3.2C9H10F2/c1-12(2)13-4-6-14(7-5-13)16-10-8-15(3)9-11-16;1-10(2)11-3-4-13(12(14)9-11)15-5-7-16-8-6-15;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-5(2)6-3-8(11)9(12)4-7(6)10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7/h4-7,12H,8-11H2,1-3H3;3-4,9-10H,5-8H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;2*3-5H,1-2H3;2*3-6H,1-2H3
InChIKeyTURALBSEDYOMBZ-UHFFFAOYSA-N
MW1830.30 g/mol
LogP28.57
Rot. Bonds15

About 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene

1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene (PubChem CID 160991328) has the molecular formula C108H139F11N4O8 and a molecular weight of 1830.30 g/mol. Its IUPAC name is 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
PubChem CID160991328
Molecular FormulaC108H139F11N4O8
Molecular Weight1830.30 g/mol
Exact Mass1829.04
IUPAC Name1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cc(F)c(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(N2CCN(C)CC2)cc1.CC(C)c1ccc(N2CCOCC2)c(F)c1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.COc1ccc(C(C)C)cc1OC
InChIInChI=1S/C14H22N2.C13H18FNO.C13H19NO.C11H14O2.C11H16O2.C10H12O2.2C9H9F3.2C9H10F2/c1-12(2)13-4-6-14(7-5-13)16-10-8-15(3)9-11-16;1-10(2)11-3-4-13(12(14)9-11)15-5-7-16-8-6-15;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-5(2)6-3-8(11)9(12)4-7(6)10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7/h4-7,12H,8-11H2,1-3H3;3-4,9-10H,5-8H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;2*3-5H,1-2H3;2*3-6H,1-2H3
InChIKeyTURALBSEDYOMBZ-UHFFFAOYSA-N
XLogP28.57
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.30
LogP ≤ 528.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene with MolForge

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Related Compounds

4-(2-fluoro-4-propan-2-ylphenyl)morpholine
CID 59216821
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
4-(3-fluoro-5-propan-2-ylphenyl)morpholine
CID 58780458
1-(1,3-benzodioxol-5-yl)piperazine;1-(4-chlorophenyl)-1,4-diazepane;1-(2,4-dichlorophenyl)piperazine;1-(2,4-difluorophenyl)-1,4-diazepane;1-(3,4-difluorophenyl)piperazine;1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;1-(2,4-dimethylphenyl)piperazine;1-(4-fluoro-2-methoxyphenyl)piperazine;1-(2-fluoro-4-methylphenyl)piperazine;1-phenyl-1,4-diazepane;1-(2,3,5,6-tetrafluorophenyl)piperazine;1-(2,3,4-trifluorophenyl)piperazine;1-(2,4,5-trifluorophenyl)piperazine;1-(2,4,6-trifluorophenyl)piperazine
CID 159244269
1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867967
2-morpholin-4-yl-5-propan-2-ylaniline
CID 22752981
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288243
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol
CID 651898

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene (CID 160991328) is 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene is CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cc(F)c(F)cc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(N2CCN(C)CC2)cc1.CC(C)c1ccc(N2CCOCC2)c(F)c1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.COc1ccc(C(C)C)cc1OC.
What is the InChIKey of 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
The InChIKey is TURALBSEDYOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C13H18FNO.C13H19NO.C11H14O2.C11H16O2.C10H12O2.2C9H9F3.2C9H10F2/c1-12(2)13-4-6-14(7-5-13)16-10-8-15(3)9-11-16;1-10(2)11-3-4-13(12(14)9-11)15-5-7-16-8-6-15;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-5(2)6-3-8(11)9(12)4-7(6)10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7/h4-7,12H,8-11H2,1-3H3;3-4,9-10H,5-8H2,1-2H3;3-6,11H,7-10H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;2*3-5H,1-2H3;2*3-6H,1-2H3.
What are the key properties of 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene has a molecular weight of 1830.30 g/mol, XLogP of 28.57, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;4-(2-fluoro-4-propan-2-ylphenyl)morpholine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4-(4-propan-2-ylphenyl)morpholine;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 160991328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).