1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one

C13H16ClFO — CID 103047172

IUPAC1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFO/c1-9(2)7-12(16)5-3-10-8-11(14)4-6-13(10)15/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyICRKBDSEINYNFZ-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.03
Rot. Bonds5

About 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one

1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one (PubChem CID 103047172) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one
PubChem CID103047172
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFO/c1-9(2)7-12(16)5-3-10-8-11(14)4-6-13(10)15/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyICRKBDSEINYNFZ-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-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

1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535
1,5-bis(4-chloro-2-hydroxyphenyl)pentan-3-one
CID 174781443
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
4-amino-1-(5-chloro-2-fluorophenyl)hexan-2-one
CID 103052461
1-(2-fluorophenyl)-6-methylheptane-2,4-dione
CID 58474750
1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 103052515
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
1-(5-chloro-2-fluorophenyl)-3-methoxybutan-2-one
CID 103048080
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449
4-(2,5-difluorophenyl)-1-methoxybutan-2-one
CID 62320357
2-(5-chloro-2-fluorophenyl)ethanamine
CID 53403693

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one (CID 103047172) is 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one is CC(C)CC(=O)CCc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one?
The InChIKey is ICRKBDSEINYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-9(2)7-12(16)5-3-10-8-11(14)4-6-13(10)15/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one?
1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one has a molecular weight of 242.72 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-5-methylhexan-3-one is sourced from PubChem (CID 103047172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).