1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene

C25H32F2 — CID 22420527

IUPAC1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene
SMILESCCCCCCCC1CCC(c2cccc(F)c2)(c2cccc(F)c2)CC1
InChIInChI=1S/C25H32F2/c1-2-3-4-5-6-9-20-14-16-25(17-15-20,21-10-7-12-23(26)18-21)22-11-8-13-24(27)19-22/h7-8,10-13,18-20H,2-6,9,14-17H2,1H3
InChIKeyITJINJFOGXNXDL-UHFFFAOYSA-N
MW370.53 g/mol
LogP7.80
Rot. Bonds8

About 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene

1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene (PubChem CID 22420527) has the molecular formula C25H32F2 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene
PubChem CID22420527
Molecular FormulaC25H32F2
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene
SMILESCCCCCCCC1CCC(c2cccc(F)c2)(c2cccc(F)c2)CC1
InChIInChI=1S/C25H32F2/c1-2-3-4-5-6-9-20-14-16-25(17-15-20,21-10-7-12-23(26)18-21)22-11-8-13-24(27)19-22/h7-8,10-13,18-20H,2-6,9,14-17H2,1H3
InChIKeyITJINJFOGXNXDL-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 57.80
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

3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
1-[4-hexyl-1-(2-methylphenyl)cyclohexyl]-2-methylbenzene
CID 22420537
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
(1-phenyl-4-propylcyclohexyl)benzene
CID 22919269
1-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-3-fluorobenzene
CID 139725252
4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
CID 121241213
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
1-(4-butyl-1-methylcyclohexyl)-4-fluorobenzene
CID 163864644
4-[2-(4-butylcyclohexyl)ethyl]-1-(3,5-difluorophenyl)cyclohexan-1-ol
CID 23169438

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene?
The IUPAC name of 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene (CID 22420527) is 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene.
What is the SMILES notation for 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene?
The canonical SMILES for 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene is CCCCCCCC1CCC(c2cccc(F)c2)(c2cccc(F)c2)CC1.
What is the InChIKey of 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene?
The InChIKey is ITJINJFOGXNXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2/c1-2-3-4-5-6-9-20-14-16-25(17-15-20,21-10-7-12-23(26)18-21)22-11-8-13-24(27)19-22/h7-8,10-13,18-20H,2-6,9,14-17H2,1H3.
What are the key properties of 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene?
1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene has a molecular weight of 370.53 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1-(3-fluorophenyl)-4-heptylcyclohexyl]benzene is sourced from PubChem (CID 22420527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).