1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene

C27H30F6 — CID 163936290

IUPAC1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESFCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C27H30F6/c28-14-13-17-1-3-18(4-2-17)19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-15-24(29)26(25(30)16-23)27(31,32)33/h9-12,15-20H,1-8,13-14H2
InChIKeyRNCMJNGUUVVZIX-UHFFFAOYSA-N
MW468.53 g/mol
LogP9.09
Rot. Bonds5

About 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (PubChem CID 163936290) has the molecular formula C27H30F6 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
PubChem CID163936290
Molecular FormulaC27H30F6
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESFCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C27H30F6/c28-14-13-17-1-3-18(4-2-17)19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-15-24(29)26(25(30)16-23)27(31,32)33/h9-12,15-20H,1-8,13-14H2
InChIKeyRNCMJNGUUVVZIX-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
1,3-difluoro-5-[4-(3-propylcyclopentyl)phenyl]-2-(trifluoromethyl)benzene
CID 58555558
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654001
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
5-[4-[4-(2-cyclopentylethyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
CID 67685950
1,2,3-trifluoro-5-[4-[4-(fluoromethyl)cyclohexyl]phenyl]benzene
CID 59938749
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (CID 163936290) is 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is FCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is RNCMJNGUUVVZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6/c28-14-13-17-1-3-18(4-2-17)19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-15-24(29)26(25(30)16-23)27(31,32)33/h9-12,15-20H,1-8,13-14H2.
What are the key properties of 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 468.53 g/mol, XLogP of 9.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 163936290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).