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

C13H16ClFO — CID 112653318

IUPAC1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFO/c1-13(2,3)8-10(16)7-9-5-4-6-11(15)12(9)14/h4-6H,7-8H2,1-3H3
InChIKeyYOIGOTCAXSXLIP-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.03
Rot. Bonds3

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

1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one (PubChem CID 112653318) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
PubChem CID112653318
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFO/c1-13(2,3)8-10(16)7-9-5-4-6-11(15)12(9)14/h4-6H,7-8H2,1-3H3
InChIKeyYOIGOTCAXSXLIP-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

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Related Compounds

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
1-(2-chloro-3-fluorophenyl)-5-hydroxypentan-2-one
CID 106677607
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
CID 105127073
1-(2-chloro-3-fluorophenyl)-4-(4-methylphenyl)butan-2-one
CID 105127131
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412
4-(4-aminophenyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116612829
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one (CID 112653318) is 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one?
The InChIKey is YOIGOTCAXSXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-13(2,3)8-10(16)7-9-5-4-6-11(15)12(9)14/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one?
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one has a molecular weight of 242.72 g/mol, XLogP of 4.03, 3 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)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 112653318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).