1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one

C10H10ClFO2 — CID 86094185

IUPAC1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one
SMILESO=C(CCl)CC(O)c1ccccc1F
InChIInChI=1S/C10H10ClFO2/c11-6-7(13)5-10(14)8-3-1-2-4-9(8)12/h1-4,10,14H,5-6H2
InChIKeyBMMBJTIJOMVZLS-UHFFFAOYSA-N
MW216.64 g/mol
LogP2.06
Rot. Bonds4

About 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one

1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one (PubChem CID 86094185) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one
PubChem CID86094185
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Name1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one
SMILESO=C(CCl)CC(O)c1ccccc1F
InChIInChI=1S/C10H10ClFO2/c11-6-7(13)5-10(14)8-3-1-2-4-9(8)12/h1-4,10,14H,5-6H2
InChIKeyBMMBJTIJOMVZLS-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-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

(1S)-2-chloro-1-(2-fluorophenyl)ethanol
CID 83001661
1-chloro-4-(2-chlorophenyl)-4-hydroxybutan-2-one
CID 86094254
(1S)-2-bromo-1-(2-fluorophenyl)ethanol
CID 24862084
2-(aziridin-1-yl)-1-(2-fluorophenyl)ethanol
CID 82125307
(1S)-1-(2-fluorophenyl)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanol
CID 34179618
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-methylbutanamide
CID 71982886
2-chloro-N-[(1S)-1-(2-fluorophenyl)ethyl]acetamide
CID 166408408
bis(2-fluorophenyl)methanol
CID 18424663
2-chloro-N-[1-(2-fluorophenyl)-2-hydroxyethyl]acetamide
CID 122632451
1-(2-fluorophenyl)-3-(propan-2-ylamino)propan-1-ol
CID 164740523
3-ethyl-1-(2-fluorophenyl)pentan-1-ol
CID 82919842
5,5,5-trifluoro-1-(2-fluorophenyl)pentan-1-ol
CID 115515409

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one?
The IUPAC name of 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one (CID 86094185) is 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one.
What is the SMILES notation for 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one?
The canonical SMILES for 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one is O=C(CCl)CC(O)c1ccccc1F.
What is the InChIKey of 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one?
The InChIKey is BMMBJTIJOMVZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c11-6-7(13)5-10(14)8-3-1-2-4-9(8)12/h1-4,10,14H,5-6H2.
What are the key properties of 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one?
1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one has a molecular weight of 216.64 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one is sourced from PubChem (CID 86094185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).