2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone

C9H9F3N2O — CID 105471934

IUPAC2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
SMILESNCC(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)6-3-1-2-5(8(6)14)7(15)4-13/h1-3H,4,13-14H2
InChIKeyIGSYPPHXRIXACZ-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.43
Rot. Bonds2

About 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone

2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 105471934) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
PubChem CID105471934
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
SMILESNCC(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)6-3-1-2-5(8(6)14)7(15)4-13/h1-3H,4,13-14H2
InChIKeyIGSYPPHXRIXACZ-UHFFFAOYSA-N
XLogP1.43
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840
2-amino-1-[2-(1,1-difluoroethyl)phenyl]ethanone
CID 84668706
2-amino-N-(5-amino-5-oxopentyl)-3-(trifluoromethyl)benzamide
CID 106241135
2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanone
CID 117452873
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
CID 68669697
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
2-chloro-1-[2,3-diamino-4-(trifluoromethyl)phenyl]ethanone
CID 171013772
2-amino-1-[4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 84684327
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 106383418
2-amino-1-(3-chloro-2-fluorophenyl)ethanone
CID 81263230

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone (CID 105471934) is 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone is NCC(=O)c1cccc(C(F)(F)F)c1N.
What is the InChIKey of 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IGSYPPHXRIXACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)6-3-1-2-5(8(6)14)7(15)4-13/h1-3H,4,13-14H2.
What are the key properties of 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone?
2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 218.18 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 105471934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).