[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone

C13H9F3N2O2 — CID 118802654

IUPAC[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
SMILESNc1cc(C(=O)c2ccccn2)ccc1OC(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)20-11-5-4-8(7-9(11)17)12(19)10-3-1-2-6-18-10/h1-7H,17H2
InChIKeyHHHJTFHTQXVENM-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.79
Rot. Bonds3

About [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone

[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone (PubChem CID 118802654) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
PubChem CID118802654
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
SMILESNc1cc(C(=O)c2ccccn2)ccc1OC(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)20-11-5-4-8(7-9(11)17)12(19)10-3-1-2-6-18-10/h1-7H,17H2
InChIKeyHHHJTFHTQXVENM-UHFFFAOYSA-N
XLogP2.79
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118847893
[4-amino-2-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118814135
(3-amino-4-phosphanylphenyl)-pyridin-2-ylmethanone
CID 142091739
1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
CID 170997628
[3-fluoro-5-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118814239
[4-hydroxy-3-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118853780
(3,4-dihydroxyphenyl)-pyridin-2-ylmethanone;hydrobromide
CID 3015591
3-amino-N-(5-phenylpyrimidin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118385340
3-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
(4-chloro-3-methoxyphenyl)-pyridin-2-ylmethanone
CID 79018159
N-[3-amino-4-(trifluoromethoxy)phenyl]-6-phenylpyridine-3-carboxamide
CID 90459921
[3-chloro-4-(trifluoromethoxy)phenyl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 162509734

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone (CID 118802654) is [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone is Nc1cc(C(=O)c2ccccn2)ccc1OC(F)(F)F.
What is the InChIKey of [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone?
The InChIKey is HHHJTFHTQXVENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)20-11-5-4-8(7-9(11)17)12(19)10-3-1-2-6-18-10/h1-7H,17H2.
What are the key properties of [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone?
[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone has a molecular weight of 282.22 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 118802654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).