1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C25H32F4 — CID 174354996

IUPAC1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC(C)CCC1CCC(C2(C(F)(F)F)C=CC(c3ccccc3)=C(F)C2)CC1
InChIInChI=1S/C25H32F4/c1-3-18(2)9-10-19-11-13-21(14-12-19)24(25(27,28)29)16-15-22(23(26)17-24)20-7-5-4-6-8-20/h4-8,15-16,18-19,21H,3,9-14,17H2,1-2H3
InChIKeyRLLQEKFBZXFFTJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP8.51
Rot. Bonds6

About 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene

1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 174354996) has the molecular formula C25H32F4 and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID174354996
Molecular FormulaC25H32F4
Molecular Weight408.52 g/mol
Exact Mass408.24
IUPAC Name1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC(C)CCC1CCC(C2(C(F)(F)F)C=CC(c3ccccc3)=C(F)C2)CC1
InChIInChI=1S/C25H32F4/c1-3-18(2)9-10-19-11-13-21(14-12-19)24(25(27,28)29)16-15-22(23(26)17-24)20-7-5-4-6-8-20/h4-8,15-16,18-19,21H,3,9-14,17H2,1-2H3
InChIKeyRLLQEKFBZXFFTJ-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 174354996) is 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CCC(C)CCC1CCC(C2(C(F)(F)F)C=CC(c3ccccc3)=C(F)C2)CC1.
What is the InChIKey of 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RLLQEKFBZXFFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4/c1-3-18(2)9-10-19-11-13-21(14-12-19)24(25(27,28)29)16-15-22(23(26)17-24)20-7-5-4-6-8-20/h4-8,15-16,18-19,21H,3,9-14,17H2,1-2H3.
What are the key properties of 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 408.52 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-[4-(3-methylpentyl)cyclohexyl]-2-phenyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 174354996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).