2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene

C24H31F5 — CID 58665519

IUPAC2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene
SMILESCC1CCC(c2ccc(CCC3CCC(C=C(F)C(F)(F)F)CC3)c(F)c2)CC1
InChIInChI=1S/C24H31F5/c1-16-2-9-19(10-3-16)21-13-12-20(22(25)15-21)11-8-17-4-6-18(7-5-17)14-23(26)24(27,28)29/h12-19H,2-11H2,1H3
InChIKeySLJZXMOKFIWXKJ-UHFFFAOYSA-N
MW414.50 g/mol
LogP8.27
Rot. Bonds5

About 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene

2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene (PubChem CID 58665519) has the molecular formula C24H31F5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene
PubChem CID58665519
Molecular FormulaC24H31F5
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene
SMILESCC1CCC(c2ccc(CCC3CCC(C=C(F)C(F)(F)F)CC3)c(F)c2)CC1
InChIInChI=1S/C24H31F5/c1-16-2-9-19(10-3-16)21-13-12-20(22(25)15-21)11-8-17-4-6-18(7-5-17)14-23(26)24(27,28)29/h12-19H,2-11H2,1H3
InChIKeySLJZXMOKFIWXKJ-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene (CID 58665519) is 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene is CC1CCC(c2ccc(CCC3CCC(C=C(F)C(F)(F)F)CC3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene?
The InChIKey is SLJZXMOKFIWXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F5/c1-16-2-9-19(10-3-16)21-13-12-20(22(25)15-21)11-8-17-4-6-18(7-5-17)14-23(26)24(27,28)29/h12-19H,2-11H2,1H3.
What are the key properties of 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene?
2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene has a molecular weight of 414.50 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methylcyclohexyl)-1-[2-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 58665519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).