1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol

C14H12ClF2N3O3 — CID 133304367

IUPAC1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol
SMILESCC(O)(CNc1ncc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C14H12ClF2N3O3/c1-14(21,10-3-2-8(16)4-12(10)17)7-19-13-11(15)5-9(6-18-13)20(22)23/h2-6,21H,7H2,1H3,(H,18,19)
InChIKeyOXXAGWCZQFFELM-UHFFFAOYSA-N
MW343.72 g/mol
LogP3.24
Rot. Bonds5

About 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol

1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol (PubChem CID 133304367) has the molecular formula C14H12ClF2N3O3 and a molecular weight of 343.72 g/mol. Its IUPAC name is 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol
PubChem CID133304367
Molecular FormulaC14H12ClF2N3O3
Molecular Weight343.72 g/mol
Exact Mass343.05
IUPAC Name1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol
SMILESCC(O)(CNc1ncc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C14H12ClF2N3O3/c1-14(21,10-3-2-8(16)4-12(10)17)7-19-13-11(15)5-9(6-18-13)20(22)23/h2-6,21H,7H2,1H3,(H,18,19)
InChIKeyOXXAGWCZQFFELM-UHFFFAOYSA-N
XLogP3.24
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 53.24
H-Bond Donors ≤ 52
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'}

Analyze 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol?
The IUPAC name of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol (CID 133304367) is 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol.
What is the SMILES notation for 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol?
The canonical SMILES for 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol is CC(O)(CNc1ncc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1F.
What is the InChIKey of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol?
The InChIKey is OXXAGWCZQFFELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O3/c1-14(21,10-3-2-8(16)4-12(10)17)7-19-13-11(15)5-9(6-18-13)20(22)23/h2-6,21H,7H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol?
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol has a molecular weight of 343.72 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2,4-difluorophenyl)propan-2-ol is sourced from PubChem (CID 133304367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).