2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine

C13H10ClF3N4O2 — CID 141181732

IUPAC2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine
SMILESCc1ccc(CNc2cc(C(F)(F)F)nc(Cl)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H10ClF3N4O2/c1-7-2-3-8(5-18-7)6-19-9-4-10(13(15,16)17)20-12(14)11(9)21(22)23/h2-5H,6H2,1H3,(H,19,20)
InChIKeyYKRAFBMEFAVBJO-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine

2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine (PubChem CID 141181732) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine
PubChem CID141181732
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine
SMILESCc1ccc(CNc2cc(C(F)(F)F)nc(Cl)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H10ClF3N4O2/c1-7-2-3-8(5-18-7)6-19-9-4-10(13(15,16)17)20-12(14)11(9)21(22)23/h2-5H,6H2,1H3,(H,19,20)
InChIKeyYKRAFBMEFAVBJO-UHFFFAOYSA-N
XLogP3.98
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine (CID 141181732) is 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine is Cc1ccc(CNc2cc(C(F)(F)F)nc(Cl)c2[N+](=O)[O-])cn1.
What is the InChIKey of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
The InChIKey is YKRAFBMEFAVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c1-7-2-3-8(5-18-7)6-19-9-4-10(13(15,16)17)20-12(14)11(9)21(22)23/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine?
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine has a molecular weight of 346.70 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 141181732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).