1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one

C12H14ClFO — CID 115785522

IUPAC1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFO/c1-3-8(4-2)12(15)9-6-5-7-10(14)11(9)13/h5-8H,3-4H2,1-2H3
InChIKeyGIFVREQNRRWFHC-UHFFFAOYSA-N
MW228.69 g/mol
LogP4.10
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one

1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one (PubChem CID 115785522) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
PubChem CID115785522
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H14ClFO/c1-3-8(4-2)12(15)9-6-5-7-10(14)11(9)13/h5-8H,3-4H2,1-2H3
InChIKeyGIFVREQNRRWFHC-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-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

2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
3-(2,3-difluorobenzoyl)pentanenitrile
CID 63668726
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
2-chloro-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030652
1-(2-chloro-3-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968326
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one (CID 115785522) is 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one?
The InChIKey is GIFVREQNRRWFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-3-8(4-2)12(15)9-6-5-7-10(14)11(9)13/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one?
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one has a molecular weight of 228.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 115785522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).