1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one

C10H9ClF3NO — CID 131283045

IUPAC1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1c(N)cccc1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO/c1-5(16)9(11)8-6(10(12,13)14)3-2-4-7(8)15/h2-4,9H,15H2,1H3
InChIKeyXFUQWHYBULTVAR-UHFFFAOYSA-N
MW251.64 g/mol
LogP3.16
Rot. Bonds2

About 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one

1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one (PubChem CID 131283045) has the molecular formula C10H9ClF3NO and a molecular weight of 251.64 g/mol. Its IUPAC name is 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one
PubChem CID131283045
Molecular FormulaC10H9ClF3NO
Molecular Weight251.64 g/mol
Exact Mass251.03
IUPAC Name1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1c(N)cccc1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO/c1-5(16)9(11)8-6(10(12,13)14)3-2-4-7(8)15/h2-4,9H,15H2,1H3
InChIKeyXFUQWHYBULTVAR-UHFFFAOYSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-one
CID 170837607
1-amino-1-(2-amino-6-fluorophenyl)propan-2-one
CID 55293837
1-chloro-1-(2,6-dimethylphenyl)propan-2-one
CID 130894296
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
1-bromo-1-[2-methylsulfanyl-6-(trifluoromethyl)phenyl]propan-2-one
CID 134615723
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetamide
CID 99645736
methyl 2-[2,6-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 87889981
2-amino-6-(trifluoromethyl)phenol
CID 22272746
3-[2,6-bis(trifluoromethyl)phenyl]-2,3-dihydroxypropanamide
CID 171869160
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
1-[2,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 139965920

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one (CID 131283045) is 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1c(N)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one?
The InChIKey is XFUQWHYBULTVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO/c1-5(16)9(11)8-6(10(12,13)14)3-2-4-7(8)15/h2-4,9H,15H2,1H3.
What are the key properties of 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one?
1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one has a molecular weight of 251.64 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(trifluoromethyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 131283045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).