1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one

C12H13ClF2O — CID 107475777

IUPAC1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H13ClF2O/c1-4-12(2,3)11(16)7-5-9(14)10(15)6-8(7)13/h5-6H,4H2,1-3H3
InChIKeyQJRPELRCPUHQAU-UHFFFAOYSA-N
MW246.68 g/mol
LogP4.24
Rot. Bonds3

About 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one

1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one (PubChem CID 107475777) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one
PubChem CID107475777
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H13ClF2O/c1-4-12(2,3)11(16)7-5-9(14)10(15)6-8(7)13/h5-6H,4H2,1-3H3
InChIKeyQJRPELRCPUHQAU-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724057
4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
1-(2-chloro-4,5-difluorophenyl)-2-methyl-2-phenylpropan-1-one
CID 107475705
2-chloro-4,5-difluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64556023
1-(2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724047
2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79807166
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920451
1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
CID 62677830
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 107475730
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724053

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one (CID 107475777) is 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one?
The InChIKey is QJRPELRCPUHQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c1-4-12(2,3)11(16)7-5-9(14)10(15)6-8(7)13/h5-6H,4H2,1-3H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one?
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one has a molecular weight of 246.68 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 107475777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).