2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone

C9H8ClF3N2O — CID 171013772

IUPAC2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
SMILESNc1c(C(=O)CCl)ccc(C(F)(F)F)c1N
InChIInChI=1S/C9H8ClF3N2O/c10-3-6(16)4-1-2-5(9(11,12)13)8(15)7(4)14/h1-2H,3,14-15H2
InChIKeyJLXWLVPMOAIYQA-UHFFFAOYSA-N
MW252.62 g/mol
LogP2.29
Rot. Bonds2

About 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone

2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171013772) has the molecular formula C9H8ClF3N2O and a molecular weight of 252.62 g/mol. Its IUPAC name is 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171013772
Molecular FormulaC9H8ClF3N2O
Molecular Weight252.62 g/mol
Exact Mass252.03
IUPAC Name2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
SMILESNc1c(C(=O)CCl)ccc(C(F)(F)F)c1N
InChIInChI=1S/C9H8ClF3N2O/c10-3-6(16)4-1-2-5(9(11,12)13)8(15)7(4)14/h1-2H,3,14-15H2
InChIKeyJLXWLVPMOAIYQA-UHFFFAOYSA-N
XLogP2.29
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
CID 105471934
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-chloro-1-[4-(trifluoromethyl)thiophen-3-yl]ethanone
CID 170999819
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171005402
2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171030134
1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171001615
2-amino-N-(5-amino-5-oxopentyl)-3-(trifluoromethyl)benzamide
CID 106241135
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-(4-amino-2-fluorophenyl)-2-chloroethanone;ethane
CID 142097721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone (CID 171013772) is 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone is Nc1c(C(=O)CCl)ccc(C(F)(F)F)c1N.
What is the InChIKey of 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JLXWLVPMOAIYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O/c10-3-6(16)4-1-2-5(9(11,12)13)8(15)7(4)14/h1-2H,3,14-15H2.
What are the key properties of 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 252.62 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171013772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).