2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol

C21H33FO2 — CID 142282381

IUPAC2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol
SMILESCCCCCC1CCC(c2ccc(C(CO)COC)c(F)c2)CC1
InChIInChI=1S/C21H33FO2/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-12-20(21(22)13-18)19(14-23)15-24-2/h11-13,16-17,19,23H,3-10,14-15H2,1-2H3
InChIKeyAZNGQCAGMAFUKE-UHFFFAOYSA-N
MW336.49 g/mol
LogP5.40
Rot. Bonds9

About 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol

2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol (PubChem CID 142282381) has the molecular formula C21H33FO2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol
PubChem CID142282381
Molecular FormulaC21H33FO2
Molecular Weight336.49 g/mol
Exact Mass336.25
IUPAC Name2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol
SMILESCCCCCC1CCC(c2ccc(C(CO)COC)c(F)c2)CC1
InChIInChI=1S/C21H33FO2/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-12-20(21(22)13-18)19(14-23)15-24-2/h11-13,16-17,19,23H,3-10,14-15H2,1-2H3
InChIKeyAZNGQCAGMAFUKE-UHFFFAOYSA-N
XLogP5.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.49
LogP ≤ 55.40
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

[2-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711140
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol?
The IUPAC name of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol (CID 142282381) is 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol is CCCCCC1CCC(c2ccc(C(CO)COC)c(F)c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol?
The InChIKey is AZNGQCAGMAFUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO2/c1-3-4-5-6-16-7-9-17(10-8-16)18-11-12-20(21(22)13-18)19(14-23)15-24-2/h11-13,16-17,19,23H,3-10,14-15H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol?
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol has a molecular weight of 336.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol is sourced from PubChem (CID 142282381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).