N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine

C14H12F3N3O2 — CID 24903266

IUPACN-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccccc1CNc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N3O2/c1-9-4-2-3-5-10(9)7-18-13-12(20(21)22)6-11(8-19-13)14(15,16)17/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyXRMIWAQIFMHUEU-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.93
Rot. Bonds4

About N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine

N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 24903266) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
PubChem CID24903266
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC NameN-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccccc1CNc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12F3N3O2/c1-9-4-2-3-5-10(9)7-18-13-12(20(21)22)6-11(8-19-13)14(15,16)17/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyXRMIWAQIFMHUEU-UHFFFAOYSA-N
XLogP3.93
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.93
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

6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
N-[(3-fluorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 24903250
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 70015455
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
N-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 86681218
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine (CID 24903266) is N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine is Cc1ccccc1CNc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XRMIWAQIFMHUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-9-4-2-3-5-10(9)7-18-13-12(20(21)22)6-11(8-19-13)14(15,16)17/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine?
N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 311.26 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 24903266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).