1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene

C39H31F9 — CID 141308457

IUPAC1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
SMILESFc1ccc(CCc2c(F)c(CCc3cccc(F)c3F)c(F)c(CCc3ccc(C(F)(F)F)cc3)c2CCc2ccccc2)cc1F
InChIInChI=1S/C39H31F9/c40-33-22-14-26(23-35(33)42)13-20-31-29(18-11-24-5-2-1-3-6-24)30(19-12-25-9-16-28(17-10-25)39(46,47)48)37(44)32(38(31)45)21-15-27-7-4-8-34(41)36(27)43/h1-10,14,16-17,22-23H,11-13,15,18-21H2
InChIKeyWVITULRMIDDQOQ-UHFFFAOYSA-N
MW670.66 g/mol
LogP10.68
Rot. Bonds12

About 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene

1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene (PubChem CID 141308457) has the molecular formula C39H31F9 and a molecular weight of 670.66 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
PubChem CID141308457
Molecular FormulaC39H31F9
Molecular Weight670.66 g/mol
Exact Mass670.23
IUPAC Name1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
SMILESFc1ccc(CCc2c(F)c(CCc3cccc(F)c3F)c(F)c(CCc3ccc(C(F)(F)F)cc3)c2CCc2ccccc2)cc1F
InChIInChI=1S/C39H31F9/c40-33-22-14-26(23-35(33)42)13-20-31-29(18-11-24-5-2-1-3-6-24)30(19-12-25-9-16-28(17-10-25)39(46,47)48)37(44)32(38(31)45)21-15-27-7-4-8-34(41)36(27)43/h1-10,14,16-17,22-23H,11-13,15,18-21H2
InChIKeyWVITULRMIDDQOQ-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.66
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene with MolForge

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Related Compounds

1-bromo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 86225102
2-[2-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758592
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
2-chloro-1-fluoro-4-(2-methylpropyl)benzene;1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-2-methyl-4-(2-methylpropyl)benzene;3-methylbutylbenzene;1-methyl-3-(2-methylpropyl)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene
CID 158825905
N-[(2,3-difluorophenyl)methyl]-1-phenylmethanamine
CID 43424966
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871678
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
2-fluoro-N-(3-phenylpropyl)-5-(trifluoromethyl)aniline
CID 63462918
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
2-(3,4-difluorophenyl)-1,3-difluoro-5-[4-(2-phenylethyl)phenyl]benzene
CID 163699414
2-[2-(2,3-difluorophenyl)ethyl]-3H-quinolin-4-one;N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 159933044
3-[2-(3,4-difluorophenyl)ethyl]pyridin-2-amine
CID 82924582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene (CID 141308457) is 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene is Fc1ccc(CCc2c(F)c(CCc3cccc(F)c3F)c(F)c(CCc3ccc(C(F)(F)F)cc3)c2CCc2ccccc2)cc1F.
What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The InChIKey is WVITULRMIDDQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F9/c40-33-22-14-26(23-35(33)42)13-20-31-29(18-11-24-5-2-1-3-6-24)30(19-12-25-9-16-28(17-10-25)39(46,47)48)37(44)32(38(31)45)21-15-27-7-4-8-34(41)36(27)43/h1-10,14,16-17,22-23H,11-13,15,18-21H2.
What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene has a molecular weight of 670.66 g/mol, XLogP of 10.68, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(3,4-difluorophenyl)ethyl]-2,6-difluoro-4-(2-phenylethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene is sourced from PubChem (CID 141308457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).