1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene

C31H38F6O — CID 90180053

IUPAC1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(C(F)(F)OC(F)(F)F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H38F6O/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-19-28(29(32)20-27)30(33,34)38-31(35,36)37/h10-11,16-22,24-25H,2-9,12-15H2,1H3
InChIKeyAEJGPSSOHHWDIR-UHFFFAOYSA-N
MW540.63 g/mol
LogP10.42
Rot. Bonds9

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

1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 90180053) has the molecular formula C31H38F6O and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
PubChem CID90180053
Molecular FormulaC31H38F6O
Molecular Weight540.63 g/mol
Exact Mass540.28
IUPAC Name1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(C(F)(F)OC(F)(F)F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H38F6O/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-19-28(29(32)20-27)30(33,34)38-31(35,36)37/h10-11,16-22,24-25H,2-9,12-15H2,1H3
InChIKeyAEJGPSSOHHWDIR-UHFFFAOYSA-N
XLogP10.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 90179533
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 20654453
2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,3-difluoro-2-(fluoromethyl)benzene
CID 70820995
CID 20632338
CID 20632338
5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180139
1-ethenyl-4-(4-propylcyclohexyl)cyclohexane;1-(4-ethylphenyl)-2-fluoro-4-(4-propylphenyl)benzene
CID 144658300
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344083
2,3-difluoro-1-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]phenyl]-4-propylbenzene
CID 154607322

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene (CID 90180053) is 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene is CCCC1CCC(C2CCC(CCc3ccc(-c4ccc(C(F)(F)OC(F)(F)F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is AEJGPSSOHHWDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6O/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-19-28(29(32)20-27)30(33,34)38-31(35,36)37/h10-11,16-22,24-25H,2-9,12-15H2,1H3.
What are the key properties of 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene?
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 540.63 g/mol, XLogP of 10.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 90180053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).