2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one

C13H12BrFO2 — CID 162368620

IUPAC2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFO2/c14-10-6-5-8(7-11(10)15)13(17)9-3-1-2-4-12(9)16/h3,5-7,13,17H,1-2,4H2
InChIKeyIPOWOKKAICNNJX-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.30
Rot. Bonds2

About 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one

2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one (PubChem CID 162368620) has the molecular formula C13H12BrFO2 and a molecular weight of 299.14 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
PubChem CID162368620
Molecular FormulaC13H12BrFO2
Molecular Weight299.14 g/mol
Exact Mass298.00
IUPAC Name2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFO2/c14-10-6-5-8(7-11(10)15)13(17)9-3-1-2-4-12(9)16/h3,5-7,13,17H,1-2,4H2
InChIKeyIPOWOKKAICNNJX-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one 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

(4-bromo-3-fluorophenyl)-(cyclohexen-1-yl)methanol
CID 62080016
2-[hydroxy(phenyl)methyl]cyclohex-2-en-1-one
CID 11074449
2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
CID 135057139
(4-bromo-3-fluorophenyl)-(3-methylphenyl)methanol
CID 81437315
2-[[4-(dimethylamino)phenyl]-hydroxymethyl]cyclopent-2-en-1-one
CID 11390613
2-[(1S)-1-hydroxyprop-2-enyl]cyclohex-2-en-1-one
CID 134978023
(4-chloro-3-fluorophenyl)-(cyclopenten-1-yl)methanol
CID 107991218
(4-bromo-3-fluorophenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 63426192
1-(4-bromo-3-fluorophenyl)-2,2-dichloroethanol
CID 164892190
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
(4-bromo-3-fluorophenyl)-(3,4-dihydro-2H-pyran-6-yl)methanamine
CID 102648870
6-[bromo-(4-bromo-3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439086

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one (CID 162368620) is 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one is O=C1CCCC=C1C(O)c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The InChIKey is IPOWOKKAICNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFO2/c14-10-6-5-8(7-11(10)15)13(17)9-3-1-2-4-12(9)16/h3,5-7,13,17H,1-2,4H2.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one has a molecular weight of 299.14 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162368620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).