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

C14H17BrClFO2 — CID 106762198

IUPAC1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(C(O)c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C14H17BrClFO2/c1-8-4-6-14(19,7-5-8)13(18)9-2-3-10(15)11(16)12(9)17/h2-3,8,13,18-19H,4-7H2,1H3
InChIKeyKDFHIFAVZASCPH-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.22
Rot. Bonds2

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

1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol (PubChem CID 106762198) has the molecular formula C14H17BrClFO2 and a molecular weight of 351.64 g/mol. Its IUPAC name is 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
PubChem CID106762198
Molecular FormulaC14H17BrClFO2
Molecular Weight351.64 g/mol
Exact Mass350.01
IUPAC Name1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(C(O)c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C14H17BrClFO2/c1-8-4-6-14(19,7-5-8)13(18)9-2-3-10(15)11(16)12(9)17/h2-3,8,13,18-19H,4-7H2,1H3
InChIKeyKDFHIFAVZASCPH-UHFFFAOYSA-N
XLogP4.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol 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-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol
CID 106762196
1-[(2,4-difluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 103452503
(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-ol
CID 106765072
1-[(2-fluoro-5-methylphenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 103452318
(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol
CID 106762178
(4-bromo-3-chloro-2-fluorophenyl)-(3-methyloxan-4-yl)methanol
CID 114242073
1-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 103452335
(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107191802
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(ethylamino)cyclohexan-1-ol
CID 106763738
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
CID 106762014
(4-bromo-3-chloro-2-fluorophenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 106765094

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol (CID 106762198) is 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(C(O)c2ccc(Br)c(Cl)c2F)CC1.
What is the InChIKey of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol?
The InChIKey is KDFHIFAVZASCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFO2/c1-8-4-6-14(19,7-5-8)13(18)9-2-3-10(15)11(16)12(9)17/h2-3,8,13,18-19H,4-7H2,1H3.
What are the key properties of 1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol?
1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol has a molecular weight of 351.64 g/mol, XLogP of 4.22, 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]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 106762198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).