3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one

C12H11Cl2F3O — CID 146008490

IUPAC3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11Cl2F3O/c1-11(2,6-13)10(18)7-3-4-9(14)8(5-7)12(15,16)17/h3-5H,6H2,1-2H3
InChIKeyMJZMDPXWZYBDIW-UHFFFAOYSA-N
MW299.12 g/mol
LogP4.81
Rot. Bonds3

About 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 146008490) has the molecular formula C12H11Cl2F3O and a molecular weight of 299.12 g/mol. Its IUPAC name is 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID146008490
Molecular FormulaC12H11Cl2F3O
Molecular Weight299.12 g/mol
Exact Mass298.01
IUPAC Name3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11Cl2F3O/c1-11(2,6-13)10(18)7-3-4-9(14)8(5-7)12(15,16)17/h3-5H,6H2,1-2H3
InChIKeyMJZMDPXWZYBDIW-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]carbamate
CID 153379653
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
CID 130136908
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-phenylbutan-1-one
CID 146008511
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119675447
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one (CID 146008490) is 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is MJZMDPXWZYBDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3O/c1-11(2,6-13)10(18)7-3-4-9(14)8(5-7)12(15,16)17/h3-5H,6H2,1-2H3.
What are the key properties of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 299.12 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146008490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).