3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

C12H8F3N3O3 — CID 178120441

IUPAC3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)21-9-5-3-8(4-6-9)17-11-10(18(19)20)2-1-7-16-11/h1-7H,(H,16,17)
InChIKeyGRBQIUJFNPEJDQ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.63
Rot. Bonds4

About 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine (PubChem CID 178120441) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
PubChem CID178120441
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)21-9-5-3-8(4-6-9)17-11-10(18(19)20)2-1-7-16-11/h1-7H,(H,16,17)
InChIKeyGRBQIUJFNPEJDQ-UHFFFAOYSA-N
XLogP3.63
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
CID 28514655
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366402
4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749
2-(4-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632891
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
N-(4-fluorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632434
N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
CID 69163328
5-nitro-6-propan-2-yloxy-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537314

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
The IUPAC name of 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine (CID 178120441) is 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
The canonical SMILES for 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine is O=[N+]([O-])c1cccnc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
The InChIKey is GRBQIUJFNPEJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)21-9-5-3-8(4-6-9)17-11-10(18(19)20)2-1-7-16-11/h1-7H,(H,16,17).
What are the key properties of 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine has a molecular weight of 299.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 178120441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).