2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol

C20H31FO2 — CID 54421133

IUPAC2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
SMILESCCCCCC1CCC(CCCOc2ccc(O)c(F)c2)CC1
InChIInChI=1S/C20H31FO2/c1-2-3-4-6-16-8-10-17(11-9-16)7-5-14-23-18-12-13-20(22)19(21)15-18/h12-13,15-17,22H,2-11,14H2,1H3
InChIKeyWAWLDJIXJLEFQS-UHFFFAOYSA-N
MW322.46 g/mol
LogP6.08
Rot. Bonds9

About 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol

2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol (PubChem CID 54421133) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol.

Molecular Properties

Compound Name2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
PubChem CID54421133
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Name2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
SMILESCCCCCC1CCC(CCCOc2ccc(O)c(F)c2)CC1
InChIInChI=1S/C20H31FO2/c1-2-3-4-6-16-8-10-17(11-9-16)7-5-14-23-18-12-13-20(22)19(21)15-18/h12-13,15-17,22H,2-11,14H2,1H3
InChIKeyWAWLDJIXJLEFQS-UHFFFAOYSA-N
XLogP6.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
CID 139779121
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol?
The IUPAC name of 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol (CID 54421133) is 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol.
What is the SMILES notation for 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol?
The canonical SMILES for 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol is CCCCCC1CCC(CCCOc2ccc(O)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol?
The InChIKey is WAWLDJIXJLEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO2/c1-2-3-4-6-16-8-10-17(11-9-16)7-5-14-23-18-12-13-20(22)19(21)15-18/h12-13,15-17,22H,2-11,14H2,1H3.
What are the key properties of 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol?
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol has a molecular weight of 322.46 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol is sourced from PubChem (CID 54421133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).