[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone

C13H9F3N2O — CID 134627485

IUPAC[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone
SMILESNc1cc(C(=O)c2ccncc2)ccc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O/c14-13(15,16)10-2-1-9(7-11(10)17)12(19)8-3-5-18-6-4-8/h1-7H,17H2
InChIKeyIGDQCNPPGKPFOI-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.91
Rot. Bonds2

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

[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone (PubChem CID 134627485) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone
PubChem CID134627485
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone
SMILESNc1cc(C(=O)c2ccncc2)ccc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O/c14-13(15,16)10-2-1-9(7-11(10)17)12(19)8-3-5-18-6-4-8/h1-7H,17H2
InChIKeyIGDQCNPPGKPFOI-UHFFFAOYSA-N
XLogP2.91
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 10849266
[3-amino-4-(pyridine-4-carbonyl)phenyl]-pyridin-4-ylmethanone
CID 176900459
3-amino-4-(trifluoromethyl)benzamide
CID 70566293
5-pyridin-4-yl-2-(trifluoromethyl)aniline
CID 46317171
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
(4-amino-3-fluorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709294
[4-amino-3-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627616
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
[3-fluoro-4-(trifluoromethyl)phenyl]-pyridazin-4-ylmethanone
CID 107291233
[2-(aminomethyl)-4-pyridinyl]-[4-(trifluoromethyl)phenyl]methanone
CID 116601926
3-(pyridine-4-carbonyl)benzoic acid
CID 82115219
(2-chloro-4-pyridinyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288234

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone?
The IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone (CID 134627485) is [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone is Nc1cc(C(=O)c2ccncc2)ccc1C(F)(F)F.
What is the InChIKey of [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone?
The InChIKey is IGDQCNPPGKPFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O/c14-13(15,16)10-2-1-9(7-11(10)17)12(19)8-3-5-18-6-4-8/h1-7H,17H2.
What are the key properties of [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone?
[3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone has a molecular weight of 266.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 134627485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).