2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene

C25H28F4 — CID 22131663

IUPAC2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene
SMILESC=C(CC)CCC1CCC(c2ccccc2-c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C25H28F4/c1-3-17(2)8-9-18-10-12-19(13-11-18)21-6-4-5-7-22(21)20-14-15-23(24(26)16-20)25(27,28)29/h4-7,14-16,18-19H,2-3,8-13H2,1H3
InChIKeyBLYJUGVJLNFSFN-UHFFFAOYSA-N
MW404.49 g/mol
LogP8.53
Rot. Bonds6

About 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene

2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene (PubChem CID 22131663) has the molecular formula C25H28F4 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene
PubChem CID22131663
Molecular FormulaC25H28F4
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene
SMILESC=C(CC)CCC1CCC(c2ccccc2-c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C25H28F4/c1-3-17(2)8-9-18-10-12-19(13-11-18)21-6-4-5-7-22(21)20-14-15-23(24(26)16-20)25(27,28)29/h4-7,14-16,18-19H,2-3,8-13H2,1H3
InChIKeyBLYJUGVJLNFSFN-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene (CID 22131663) is 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene is C=C(CC)CCC1CCC(c2ccccc2-c2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene?
The InChIKey is BLYJUGVJLNFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4/c1-3-17(2)8-9-18-10-12-19(13-11-18)21-6-4-5-7-22(21)20-14-15-23(24(26)16-20)25(27,28)29/h4-7,14-16,18-19H,2-3,8-13H2,1H3.
What are the key properties of 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene has a molecular weight of 404.49 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 22131663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).