1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene

C25H28F6 — CID 19702579

IUPAC1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESCC(C)CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F6/c1-15(2)4-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(26)22(25(29,30)31)24(28)23(20)27/h10-17H,3-9H2,1-2H3
InChIKeyHGTUOCFQRCXIIE-UHFFFAOYSA-N
MW442.49 g/mol
LogP8.89
Rot. Bonds6

About 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene

1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (PubChem CID 19702579) has the molecular formula C25H28F6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
PubChem CID19702579
Molecular FormulaC25H28F6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
SMILESCC(C)CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F6/c1-15(2)4-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(26)22(25(29,30)31)24(28)23(20)27/h10-17H,3-9H2,1-2H3
InChIKeyHGTUOCFQRCXIIE-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[4-[4-(4-methylpentyl)cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19702487
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
1,3-difluoro-6-[4-(4-propylcyclohexyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856331
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 163936290
CID 162030737
CID 162030737
5-[4-[4-(2-cyclopentylethyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
CID 67685950
1,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]-2-(trifluoromethyl)benzene
CID 155471466

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene (CID 19702579) is 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is CC(C)CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3F)cc2)CC1.
What is the InChIKey of 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is HGTUOCFQRCXIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6/c1-15(2)4-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(26)22(25(29,30)31)24(28)23(20)27/h10-17H,3-9H2,1-2H3.
What are the key properties of 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene?
1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 442.49 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-5-[4-[4-(4-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 19702579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).