1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol

C13H15BrClFO2 — CID 106762196

IUPAC1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol
SMILESOC(c1ccc(Br)c(Cl)c1F)C1(O)CCCCC1
InChIInChI=1S/C13H15BrClFO2/c14-9-5-4-8(11(16)10(9)15)12(17)13(18)6-2-1-3-7-13/h4-5,12,17-18H,1-3,6-7H2
InChIKeyYBAPACUAQUEQBE-UHFFFAOYSA-N
MW337.62 g/mol
LogP3.97
Rot. Bonds2

About 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol

1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol (PubChem CID 106762196) has the molecular formula C13H15BrClFO2 and a molecular weight of 337.62 g/mol. Its IUPAC name is 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol
PubChem CID106762196
Molecular FormulaC13H15BrClFO2
Molecular Weight337.62 g/mol
Exact Mass335.99
IUPAC Name1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol
SMILESOC(c1ccc(Br)c(Cl)c1F)C1(O)CCCCC1
InChIInChI=1S/C13H15BrClFO2/c14-9-5-4-8(11(16)10(9)15)12(17)13(18)6-2-1-3-7-13/h4-5,12,17-18H,1-3,6-7H2
InChIKeyYBAPACUAQUEQBE-UHFFFAOYSA-N
XLogP3.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 106762198
(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol
CID 106762178
1-[(2,3-difluoro-4-methylphenyl)-hydroxymethyl]cyclopentan-1-ol
CID 107513043
1-[(2,3-difluorophenyl)-hydroxymethyl]cyclopentan-1-ol
CID 103448384
(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
(4-bromo-3-chloro-2-fluorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanamine
CID 106762721
(4-bromo-3-chloro-2-fluorophenyl)-(4-bromo-2-fluorophenyl)methanol
CID 106761336
(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107191802
1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106765023
(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 106763019
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-ol
CID 106765072
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-fluorophenyl)methanol
CID 106765137

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol?
The IUPAC name of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol (CID 106762196) is 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol is OC(c1ccc(Br)c(Cl)c1F)C1(O)CCCCC1.
What is the InChIKey of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol?
The InChIKey is YBAPACUAQUEQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO2/c14-9-5-4-8(11(16)10(9)15)12(17)13(18)6-2-1-3-7-13/h4-5,12,17-18H,1-3,6-7H2.
What are the key properties of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol?
1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol has a molecular weight of 337.62 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol is sourced from PubChem (CID 106762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).