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

C15H20BrFO2 — CID 103452391

IUPAC1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(C(O)Cc2cccc(F)c2Br)CC1
InChIInChI=1S/C15H20BrFO2/c1-10-5-7-15(19,8-6-10)13(18)9-11-3-2-4-12(17)14(11)16/h2-4,10,13,18-19H,5-9H2,1H3
InChIKeyDEINWCJFBGHFFR-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.43
Rot. Bonds3

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

1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol (PubChem CID 103452391) has the molecular formula C15H20BrFO2 and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
PubChem CID103452391
Molecular FormulaC15H20BrFO2
Molecular Weight331.23 g/mol
Exact Mass330.06
IUPAC Name1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(C(O)Cc2cccc(F)c2Br)CC1
InChIInChI=1S/C15H20BrFO2/c1-10-5-7-15(19,8-6-10)13(18)9-11-3-2-4-12(17)14(11)16/h2-4,10,13,18-19H,5-9H2,1H3
InChIKeyDEINWCJFBGHFFR-UHFFFAOYSA-N
XLogP3.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103452055
1-[2-(5-bromo-2-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452352
2-(2-bromo-3-fluorophenyl)-1-(2-methylcyclopentyl)ethanol
CID 107192743
3-(2-bromo-3-fluorophenyl)-1-cyclopropylpropane-1,2-diol
CID 103456877
2-(2,6-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 114931718
2-(2-bromo-3-fluorophenyl)-1-(1-ethoxycycloheptyl)ethanol
CID 116756150
2-(2-bromo-3-fluorophenyl)-1-(3,3-difluorocyclopentyl)ethanamine
CID 114216183
2-(2-bromo-3-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanol
CID 116754232
1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452373
2-(2-bromo-3-fluorophenyl)-1-(2-phenylcyclopropyl)ethanol
CID 115826460
5-amino-6-(2-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87617301
1-[2-(3,5-dimethylphenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol (CID 103452391) is 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(C(O)Cc2cccc(F)c2Br)CC1.
What is the InChIKey of 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
The InChIKey is DEINWCJFBGHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO2/c1-10-5-7-15(19,8-6-10)13(18)9-11-3-2-4-12(17)14(11)16/h2-4,10,13,18-19H,5-9H2,1H3.
What are the key properties of 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol has a molecular weight of 331.23 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 103452391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).