1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one

C13H16ClFO2 — CID 103024568

IUPAC1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFO2/c1-13(2,17-3)7-6-12(16)10-5-4-9(15)8-11(10)14/h4-5,8H,6-7H2,1-3H3
InChIKeyHNBIXFDRYMIRBJ-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.87
Rot. Bonds5

About 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one

1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one (PubChem CID 103024568) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
PubChem CID103024568
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFO2/c1-13(2,17-3)7-6-12(16)10-5-4-9(15)8-11(10)14/h4-5,8H,6-7H2,1-3H3
InChIKeyHNBIXFDRYMIRBJ-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-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

1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024686
1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-(2-fluoro-4-methoxyphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024596
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one
CID 55154689
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 65098055
1-(2-chloro-4-fluorophenyl)-2-propan-2-yloxyethanone
CID 79567975
1-(2-chloro-4-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178672
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one (CID 103024568) is 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one is COC(C)(C)CCC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one?
The InChIKey is HNBIXFDRYMIRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-13(2,17-3)7-6-12(16)10-5-4-9(15)8-11(10)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one?
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one has a molecular weight of 258.72 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 103024568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).