2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene

C27H38F4 — CID 154547447

IUPAC2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
SMILESCCCC(C)C1CCC(C2CCC(/C=C/c3ccc(C)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H38F4/c1-4-5-18(2)21-14-16-23(17-15-21)22-11-7-20(8-12-22)9-13-24-10-6-19(3)26(28)25(24)27(29,30)31/h6,9-10,13,18,20-23H,4-5,7-8,11-12,14-17H2,1-3H3/b13-9+
InChIKeyVMIBRNHDQVMLJV-UKTHLTGXSA-N
MW438.59 g/mol
LogP9.22
Rot. Bonds6

About 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene

2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene (PubChem CID 154547447) has the molecular formula C27H38F4 and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
PubChem CID154547447
Molecular FormulaC27H38F4
Molecular Weight438.59 g/mol
Exact Mass438.29
IUPAC Name2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
SMILESCCCC(C)C1CCC(C2CCC(/C=C/c3ccc(C)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H38F4/c1-4-5-18(2)21-14-16-23(17-15-21)22-11-7-20(8-12-22)9-13-24-10-6-19(3)26(28)25(24)27(29,30)31/h6,9-10,13,18,20-23H,4-5,7-8,11-12,14-17H2,1-3H3/b13-9+
InChIKeyVMIBRNHDQVMLJV-UKTHLTGXSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547449
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
CID 123640258
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
3-(difluoromethyl)-1-[4-(4-ethylcyclohexyl)cyclohexyl]-2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzene
CID 58953303
2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
CID 89009010
3-chloro-1-ethoxy-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 143286528
1-[(E)-2-[4-(4-ethyl-5,6-difluorocyclohexa-1,3-dien-1-yl)cyclohexyl]ethenyl]-2,3-difluoro-4-methylbenzene
CID 143875385
3-(difluoromethyl)-2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]benzene
CID 143115066
1-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]phenyl]methoxy]-2,3-difluoro-4-methylbenzene
CID 20705586
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene (CID 154547447) is 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene is CCCC(C)C1CCC(C2CCC(/C=C/c3ccc(C)c(F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
The InChIKey is VMIBRNHDQVMLJV-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H38F4/c1-4-5-18(2)21-14-16-23(17-15-21)22-11-7-20(8-12-22)9-13-24-10-6-19(3)26(28)25(24)27(29,30)31/h6,9-10,13,18,20-23H,4-5,7-8,11-12,14-17H2,1-3H3/b13-9+.
What are the key properties of 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene?
2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene has a molecular weight of 438.59 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-[(E)-2-[4-(4-pentan-2-ylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 154547447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).