[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol

C18H26ClFO — CID 66026724

IUPAC[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol
SMILESCCCCC1CCC(CO)(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H26ClFO/c1-2-3-5-14-8-10-18(13-21,11-9-14)12-15-16(19)6-4-7-17(15)20/h4,6-7,14,21H,2-3,5,8-13H2,1H3
InChIKeyXBAJSLYTQZBZKE-UHFFFAOYSA-N
MW312.86 g/mol
LogP5.38
Rot. Bonds6

About [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol

[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol (PubChem CID 66026724) has the molecular formula C18H26ClFO and a molecular weight of 312.86 g/mol. Its IUPAC name is [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol
PubChem CID66026724
Molecular FormulaC18H26ClFO
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol
SMILESCCCCC1CCC(CO)(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H26ClFO/c1-2-3-5-14-8-10-18(13-21,11-9-14)12-15-16(19)6-4-7-17(15)20/h4,6-7,14,21H,2-3,5,8-13H2,1H3
InChIKeyXBAJSLYTQZBZKE-UHFFFAOYSA-N
XLogP5.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425291
[1-[(2-chloro-6-fluorophenyl)methyl]cyclobutyl]methanol
CID 66024328
[1-[(2-chloro-6-fluorophenyl)methyl]cyclopentyl]methanol
CID 66026117
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcycloheptan-1-ol
CID 65090912
[4-butyl-1-[(3,5-dimethylphenyl)methyl]cyclohexyl]methanol
CID 66026290
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
4-[(2-chloro-6-fluorophenyl)methyl]-4-fluorocyclohexan-1-amine
CID 112562293
[4-butyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexyl]methanol
CID 82870443
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 63406990
1-[(2,6-dichlorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63407468
N-[1-[1-[(2-chloro-6-fluorophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797913
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
CID 66034851

Frequently Asked Questions

What is the IUPAC name of [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol?
The IUPAC name of [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol (CID 66026724) is [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol.
What is the SMILES notation for [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol?
The canonical SMILES for [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol is CCCCC1CCC(CO)(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol?
The InChIKey is XBAJSLYTQZBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFO/c1-2-3-5-14-8-10-18(13-21,11-9-14)12-15-16(19)6-4-7-17(15)20/h4,6-7,14,21H,2-3,5,8-13H2,1H3.
What are the key properties of [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol?
[4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol has a molecular weight of 312.86 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-1-[(2-chloro-6-fluorophenyl)methyl]cyclohexyl]methanol is sourced from PubChem (CID 66026724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).