1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene

C25H29F5 — CID 139696588

IUPAC1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCCC1CCC(Cc2cc(F)c(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C25H29F5/c1-2-3-4-5-17-6-8-18(9-7-17)14-19-15-22(26)24(23(27)16-19)20-10-12-21(13-11-20)25(28,29)30/h10-13,15-18H,2-9,14H2,1H3
InChIKeyPGAHGMRPTLXVIN-UHFFFAOYSA-N
MW424.50 g/mol
LogP8.58
Rot. Bonds7

About 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene

1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 139696588) has the molecular formula C25H29F5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID139696588
Molecular FormulaC25H29F5
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCCC1CCC(Cc2cc(F)c(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C25H29F5/c1-2-3-4-5-17-6-8-18(9-7-17)14-19-15-22(26)24(23(27)16-19)20-10-12-21(13-11-20)25(28,29)30/h10-13,15-18H,2-9,14H2,1H3
InChIKeyPGAHGMRPTLXVIN-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1,3-difluoro-5-[(4-propylcyclohexyl)methyl]benzene
CID 139696595
1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
CID 86203773
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
CID 23364777
CID 23364777
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
2-[4-(4-ethylphenyl)-3,5-difluorophenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385292
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene (CID 139696588) is 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene is CCCCCC1CCC(Cc2cc(F)c(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is PGAHGMRPTLXVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5/c1-2-3-4-5-17-6-8-18(9-7-17)14-19-15-22(26)24(23(27)16-19)20-10-12-21(13-11-20)25(28,29)30/h10-13,15-18H,2-9,14H2,1H3.
What are the key properties of 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene?
1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 424.50 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 139696588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).