4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene

C27H31F5O — CID 162550984

IUPAC4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene
SMILESCCCC(C)C1CCC(c2ccc(-c3ccc4c(c3)COC(C(F)(F)F)C4(F)F)cc2)CC1
InChIInChI=1S/C27H31F5O/c1-3-4-17(2)18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24-23(15-22)16-33-25(26(24,28)29)27(30,31)32/h9-15,17-19,25H,3-8,16H2,1-2H3
InChIKeyMSJNJIBJXDFZSY-UHFFFAOYSA-N
MW466.53 g/mol
LogP8.62
Rot. Bonds5

About 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene

4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene (PubChem CID 162550984) has the molecular formula C27H31F5O and a molecular weight of 466.53 g/mol. Its IUPAC name is 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene.

Molecular Properties

Compound Name4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene
PubChem CID162550984
Molecular FormulaC27H31F5O
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene
SMILESCCCC(C)C1CCC(c2ccc(-c3ccc4c(c3)COC(C(F)(F)F)C4(F)F)cc2)CC1
InChIInChI=1S/C27H31F5O/c1-3-4-17(2)18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24-23(15-22)16-33-25(26(24,28)29)27(30,31)32/h9-15,17-19,25H,3-8,16H2,1-2H3
InChIKeyMSJNJIBJXDFZSY-UHFFFAOYSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
1,2-difluoro-4-[4-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]phenyl]benzene
CID 139710818
3,3,4,4-tetrafluoro-7-[4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139850222
1,2-difluoro-4-[4-[4-(5-methylhexan-2-yl)cyclohexyl]phenyl]benzene
CID 145223046
1-[2-hydroxy-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)phenyl]propan-1-one
CID 162552470
N-(4-methylphenyl)-4-[4-(4-pentan-2-ylcyclohexyl)phenyl]benzamide
CID 67989976
4-[4-[difluoro-[4-[4-[(2S)-pentan-2-yl]cyclohexyl]phenyl]methoxy]phenyl]cyclohexane-1-carbaldehyde
CID 162547851
[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 67989979
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
6-[4-(4-but-3-enylcyclohexyl)phenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139853300
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),22,24,26,28,30,33,35,37-octadecaene
CID 135033819
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene?
The IUPAC name of 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene (CID 162550984) is 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene.
What is the SMILES notation for 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene?
The canonical SMILES for 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene is CCCC(C)C1CCC(c2ccc(-c3ccc4c(c3)COC(C(F)(F)F)C4(F)F)cc2)CC1.
What is the InChIKey of 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene?
The InChIKey is MSJNJIBJXDFZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O/c1-3-4-17(2)18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24-23(15-22)16-33-25(26(24,28)29)27(30,31)32/h9-15,17-19,25H,3-8,16H2,1-2H3.
What are the key properties of 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene?
4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene has a molecular weight of 466.53 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-7-[4-(4-pentan-2-ylcyclohexyl)phenyl]-3-(trifluoromethyl)-1,3-dihydroisochromene is sourced from PubChem (CID 162550984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).