1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene

C27H45FO — CID 142023816

IUPAC1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(OCC[C@@H](F)CCCCC)cc2)CC1
InChIInChI=1S/C27H45FO/c1-3-5-7-9-23-11-13-24(14-12-23)15-16-25-17-19-27(20-18-25)29-22-21-26(28)10-8-6-4-2/h17-20,23-24,26H,3-16,21-22H2,1-2H3/t23?,24?,26-/m0/s1
InChIKeyZZYSLLIXSMABFR-RSMFLLDRSA-N
MW404.65 g/mol
LogP8.69
Rot. Bonds15

About 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene

1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 142023816) has the molecular formula C27H45FO and a molecular weight of 404.65 g/mol. Its IUPAC name is 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID142023816
Molecular FormulaC27H45FO
Molecular Weight404.65 g/mol
Exact Mass404.35
IUPAC Name1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2ccc(OCC[C@@H](F)CCCCC)cc2)CC1
InChIInChI=1S/C27H45FO/c1-3-5-7-9-23-11-13-24(14-12-23)15-16-25-17-19-27(20-18-25)29-22-21-26(28)10-8-6-4-2/h17-20,23-24,26H,3-16,21-22H2,1-2H3/t23?,24?,26-/m0/s1
InChIKeyZZYSLLIXSMABFR-RSMFLLDRSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-[3-(4-ethylcyclohexyl)propoxy]-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 19739078
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-[2-(4-heptylcyclohexyl)ethyl]-4-prop-2-enoxybenzene
CID 70371997
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene (CID 142023816) is 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(CCc2ccc(OCC[C@@H](F)CCCCC)cc2)CC1.
What is the InChIKey of 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is ZZYSLLIXSMABFR-RSMFLLDRSA-N. The full InChI is InChI=1S/C27H45FO/c1-3-5-7-9-23-11-13-24(14-12-23)15-16-25-17-19-27(20-18-25)29-22-21-26(28)10-8-6-4-2/h17-20,23-24,26H,3-16,21-22H2,1-2H3/t23?,24?,26-/m0/s1.
What are the key properties of 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene?
1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 404.65 g/mol, XLogP of 8.69, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 142023816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).