1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine

C15H16ClFN4O2 — CID 140572053

IUPAC1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine
SMILESCCN(CCF)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClFN4O2/c1-2-20(10-9-17)12-5-3-11(4-6-12)18-15-13(21(22)23)7-8-14(16)19-15/h3-8H,2,9-10H2,1H3,(H,18,19)
InChIKeyVQUJCFCFJIRGCB-UHFFFAOYSA-N
MW338.77 g/mol
LogP4.18
Rot. Bonds7

About 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine

1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine (PubChem CID 140572053) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine
PubChem CID140572053
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine
SMILESCCN(CCF)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClFN4O2/c1-2-20(10-9-17)12-5-3-11(4-6-12)18-15-13(21(22)23)7-8-14(16)19-15/h3-8H,2,9-10H2,1H3,(H,18,19)
InChIKeyVQUJCFCFJIRGCB-UHFFFAOYSA-N
XLogP4.18
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
4-N-ethyl-4-N-(2-fluoroethyl)-1-N-[3-nitro-6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]benzene-1,4-diamine
CID 140572087
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
2-(6-chloro-3-nitro-2-pyridinyl)-1,1-dimethylhydrazine
CID 83020190
6-chloro-N-(2,5-difluorophenyl)-3-nitropyridin-2-amine
CID 43330260

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine (CID 140572053) is 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine is CCN(CCF)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine?
The InChIKey is VQUJCFCFJIRGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-2-20(10-9-17)12-5-3-11(4-6-12)18-15-13(21(22)23)7-8-14(16)19-15/h3-8H,2,9-10H2,1H3,(H,18,19).
What are the key properties of 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine?
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine has a molecular weight of 338.77 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine is sourced from PubChem (CID 140572053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).