1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene

C34H32F4 — CID 167048728

IUPAC1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene
SMILESCCc1c(C)ccc(-c2ccc(-c3ccc(CCc4ccc(C)cc4F)c(F)c3C3CC3)c(F)c2C)c1F
InChIInChI=1S/C34H32F4/c1-5-25-20(3)7-14-28(34(25)38)26-16-17-29(32(36)21(26)4)27-15-13-24(33(37)31(27)23-10-11-23)12-9-22-8-6-19(2)18-30(22)35/h6-8,13-18,23H,5,9-12H2,1-4H3
InChIKeyAMNYYLDLGUUSFO-UHFFFAOYSA-N
MW516.62 g/mol
LogP9.73
Rot. Bonds7

About 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene

1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene (PubChem CID 167048728) has the molecular formula C34H32F4 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene.

Molecular Properties

Compound Name1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene
PubChem CID167048728
Molecular FormulaC34H32F4
Molecular Weight516.62 g/mol
Exact Mass516.24
IUPAC Name1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene
SMILESCCc1c(C)ccc(-c2ccc(-c3ccc(CCc4ccc(C)cc4F)c(F)c3C3CC3)c(F)c2C)c1F
InChIInChI=1S/C34H32F4/c1-5-25-20(3)7-14-28(34(25)38)26-16-17-29(32(36)21(26)4)27-15-13-24(33(37)31(27)23-10-11-23)12-9-22-8-6-19(2)18-30(22)35/h6-8,13-18,23H,5,9-12H2,1-4H3
InChIKeyAMNYYLDLGUUSFO-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 155148619
5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535679
2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
5-[4-[4-[2-(4-ethenyl-2-fluorophenyl)ethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535839
2,3-difluoro-1-methyl-4-[2-(2,4,5-trifluorophenyl)ethyl]benzene
CID 155200965
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]cyclohexyl]-4-hexoxybenzene
CID 58141644
4-(2-fluoro-4-methylphenyl)-2-methylbutan-2-ol
CID 142361288
2-cyclopropyl-1-fluoro-3,5-dimethylbenzene
CID 165138654
1-(ethoxymethyl)-2,3-difluoro-4-[4-(2-fluoro-4-methylphenyl)cyclohexyl]benzene
CID 58141163
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
ethane;2-fluoro-1,4-dimethylbenzene;propane
CID 144971037
1-[2-(3-cyclohexyl-2-fluoro-4-methylphenyl)ethyl]-2-(cyclopenten-1-yl)-3-fluoro-4-methylbenzene
CID 138718024

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene?
The IUPAC name of 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene (CID 167048728) is 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene.
What is the SMILES notation for 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene?
The canonical SMILES for 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene is CCc1c(C)ccc(-c2ccc(-c3ccc(CCc4ccc(C)cc4F)c(F)c3C3CC3)c(F)c2C)c1F.
What is the InChIKey of 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene?
The InChIKey is AMNYYLDLGUUSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4/c1-5-25-20(3)7-14-28(34(25)38)26-16-17-29(32(36)21(26)4)27-15-13-24(33(37)31(27)23-10-11-23)12-9-22-8-6-19(2)18-30(22)35/h6-8,13-18,23H,5,9-12H2,1-4H3.
What are the key properties of 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene?
1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene has a molecular weight of 516.62 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-3-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-4-(3-ethyl-2-fluoro-4-methylphenyl)-2-fluoro-3-methylbenzene is sourced from PubChem (CID 167048728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).