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

C13H10F3N3O2 — CID 115585839

IUPAC2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)10-5-3-9(4-6-10)8-18-11-2-1-7-17-12(11)19(20)21/h1-7,18H,8H2
InChIKeyILKOPMYPJHQBKX-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.62
Rot. Bonds4

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

2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine (PubChem CID 115585839) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
PubChem CID115585839
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)10-5-3-9(4-6-10)8-18-11-2-1-7-17-12(11)19(20)21/h1-7,18H,8H2
InChIKeyILKOPMYPJHQBKX-UHFFFAOYSA-N
XLogP3.62
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,1,1-trifluoro-3-[(2-nitro-3-pyridinyl)amino]propan-2-ol
CID 113224700
2-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-3-amine
CID 106293612
2-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 43706278
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
CID 115586003
N-(cyclopropylmethyl)-2-nitropyridin-3-amine
CID 119030468
2-ethoxy-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 43706113
N-methyl-2-nitropyridin-3-amine
CID 555983
2-nitro-N-pent-4-ynylpyridin-3-amine
CID 103704442
N-(2-cyclopentylethyl)-2-nitropyridin-3-amine
CID 112685150
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitropyridin-3-amine
CID 103703201
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine?
The IUPAC name of 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine (CID 115585839) is 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine.
What is the SMILES notation for 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine?
The canonical SMILES for 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine is O=[N+]([O-])c1ncccc1NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine?
The InChIKey is ILKOPMYPJHQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)10-5-3-9(4-6-10)8-18-11-2-1-7-17-12(11)19(20)21/h1-7,18H,8H2.
What are the key properties of 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine?
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine has a molecular weight of 297.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 115585839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).