2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine

C13H11ClFN3O2 — CID 150120139

IUPAC2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine
SMILESCc1cc(CNc2ccnc(Cl)c2[N+](=O)[O-])ccc1F
InChIInChI=1S/C13H11ClFN3O2/c1-8-6-9(2-3-10(8)15)7-17-11-4-5-16-13(14)12(11)18(19)20/h2-6H,7H2,1H3,(H,16,17)
InChIKeyDZBPRVLDWUEXFM-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.70
Rot. Bonds4

About 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine

2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine (PubChem CID 150120139) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine
PubChem CID150120139
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Name2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine
SMILESCc1cc(CNc2ccnc(Cl)c2[N+](=O)[O-])ccc1F
InChIInChI=1S/C13H11ClFN3O2/c1-8-6-9(2-3-10(8)15)7-17-11-4-5-16-13(14)12(11)18(19)20/h2-6H,7H2,1H3,(H,16,17)
InChIKeyDZBPRVLDWUEXFM-UHFFFAOYSA-N
XLogP3.70
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine (CID 150120139) is 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine is Cc1cc(CNc2ccnc(Cl)c2[N+](=O)[O-])ccc1F.
What is the InChIKey of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine?
The InChIKey is DZBPRVLDWUEXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-8-6-9(2-3-10(8)15)7-17-11-4-5-16-13(14)12(11)18(19)20/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine?
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine has a molecular weight of 295.70 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 150120139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).