2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene

C30H30F6O — CID 118858776

IUPAC2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C30H30F6O/c1-2-3-19-4-8-21(9-5-19)22-11-13-23(14-12-22)25-16-15-24(28(32)29(25)33)10-6-20-7-17-27(26(31)18-20)37-30(34,35)36/h7,11-19,21H,2-6,8-10H2,1H3
InChIKeyPBEQJJLRVNJPHJ-UHFFFAOYSA-N
MW520.56 g/mol
LogP9.53
Rot. Bonds8

About 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene

2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 118858776) has the molecular formula C30H30F6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID118858776
Molecular FormulaC30H30F6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C30H30F6O/c1-2-3-19-4-8-21(9-5-19)22-11-13-23(14-12-22)25-16-15-24(28(32)29(25)33)10-6-20-7-17-27(26(31)18-20)37-30(34,35)36/h7,11-19,21H,2-6,8-10H2,1H3
InChIKeyPBEQJJLRVNJPHJ-UHFFFAOYSA-N
XLogP9.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858844
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 19366440
2,3-difluoro-1-[4-(2-fluoro-4-propylphenyl)phenyl]-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 118858770
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 118858642
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 22080309
2,3-difluoro-1-propyl-4-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]benzene
CID 154607212
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 154607093
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858786
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene (CID 118858776) is 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is PBEQJJLRVNJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6O/c1-2-3-19-4-8-21(9-5-19)22-11-13-23(14-12-22)25-16-15-24(28(32)29(25)33)10-6-20-7-17-27(26(31)18-20)37-30(34,35)36/h7,11-19,21H,2-6,8-10H2,1H3.
What are the key properties of 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 520.56 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 118858776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).