1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one

C13H16ClFO — CID 115797412

IUPAC1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
SMILESCC(C)C(C)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFO/c1-8(2)9(3)12(16)7-10-5-4-6-11(15)13(10)14/h4-6,8-9H,7H2,1-3H3
InChIKeyOEMBSALHOHVYDC-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.88
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one

1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one (PubChem CID 115797412) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
PubChem CID115797412
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
SMILESCC(C)C(C)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFO/c1-8(2)9(3)12(16)7-10-5-4-6-11(15)13(10)14/h4-6,8-9H,7H2,1-3H3
InChIKeyOEMBSALHOHVYDC-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
1-(2-chloro-3-fluorophenyl)-3-phenylpentan-2-one
CID 115797326
(2R)-2-[(2-chloro-3-fluorophenyl)methoxy]propanoic acid
CID 104875534
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446016
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one
CID 116567097
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
1-(2,3-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 107308075
4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116612829

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one (CID 115797412) is 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one is CC(C)C(C)C(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one?
The InChIKey is OEMBSALHOHVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-8(2)9(3)12(16)7-10-5-4-6-11(15)13(10)14/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one?
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one has a molecular weight of 242.72 g/mol, XLogP of 3.88, 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)-3,4-dimethylpentan-2-one is sourced from PubChem (CID 115797412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).