1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one

C10H9ClF3NO — CID 166641473

IUPAC1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C10H9ClF3NO/c1-5(11)9(16)7-3-2-6(4-8(7)15)10(12,13)14/h2-5H,15H2,1H3
InChIKeyLKLMNXLVICHSHP-UHFFFAOYSA-N
MW251.64 g/mol
LogP3.10
Rot. Bonds2

About 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one

1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one (PubChem CID 166641473) has the molecular formula C10H9ClF3NO and a molecular weight of 251.64 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
PubChem CID166641473
Molecular FormulaC10H9ClF3NO
Molecular Weight251.64 g/mol
Exact Mass251.03
IUPAC Name1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C10H9ClF3NO/c1-5(11)9(16)7-3-2-6(4-8(7)15)10(12,13)14/h2-5H,15H2,1H3
InChIKeyLKLMNXLVICHSHP-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

2-amino-4-(trifluoromethyl)benzohydrazide;ethane
CID 145124989
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1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
CID 118804186
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 43134935
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
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CID 146009571
2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
1-[3-amino-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118815427
2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619683
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
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CID 43247392

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one (CID 166641473) is 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one?
The InChIKey is LKLMNXLVICHSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO/c1-5(11)9(16)7-3-2-6(4-8(7)15)10(12,13)14/h2-5H,15H2,1H3.
What are the key properties of 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one?
1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one has a molecular weight of 251.64 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 166641473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).