N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline

C13H10ClF2N3O3 — CID 133319279

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Cl)nc2)cc1OC(F)F
InChIInChI=1S/C13H10ClF2N3O3/c14-12-4-1-8(7-18-12)6-17-9-2-3-10(19(20)21)11(5-9)22-13(15)16/h1-5,7,13,17H,6H2
InChIKeyOSMASZROPIHYNV-UHFFFAOYSA-N
MW329.69 g/mol
LogP3.86
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline

N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline (PubChem CID 133319279) has the molecular formula C13H10ClF2N3O3 and a molecular weight of 329.69 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
PubChem CID133319279
Molecular FormulaC13H10ClF2N3O3
Molecular Weight329.69 g/mol
Exact Mass329.04
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Cl)nc2)cc1OC(F)F
InChIInChI=1S/C13H10ClF2N3O3/c14-12-4-1-8(7-18-12)6-17-9-2-3-10(19(20)21)11(5-9)22-13(15)16/h1-5,7,13,17H,6H2
InChIKeyOSMASZROPIHYNV-UHFFFAOYSA-N
XLogP3.86
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 53.86
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'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline 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

3-(difluoromethoxy)-4-nitro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]aniline
CID 133318347
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-4-nitroaniline
CID 47279209
2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
CID 133445260
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline (CID 133319279) is N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(Cl)nc2)cc1OC(F)F.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
The InChIKey is OSMASZROPIHYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O3/c14-12-4-1-8(7-18-12)6-17-9-2-3-10(19(20)21)11(5-9)22-13(15)16/h1-5,7,13,17H,6H2.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline?
N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline has a molecular weight of 329.69 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline is sourced from PubChem (CID 133319279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).