2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline

C13H9Cl2FN2O2 — CID 43686219

IUPAC2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2c(F)cccc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-10-2-1-3-12(16)9(10)7-17-13-5-4-8(18(19)20)6-11(13)15/h1-6,17H,7H2
InChIKeyZWEYFWLXNORYOK-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

About 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline (PubChem CID 43686219) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
PubChem CID43686219
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2c(F)cccc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-10-2-1-3-12(16)9(10)7-17-13-5-4-8(18(19)20)6-11(13)15/h1-6,17H,7H2
InChIKeyZWEYFWLXNORYOK-UHFFFAOYSA-N
XLogP4.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-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

N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline (CID 43686219) is 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2c(F)cccc2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline?
The InChIKey is ZWEYFWLXNORYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-10-2-1-3-12(16)9(10)7-17-13-5-4-8(18(19)20)6-11(13)15/h1-6,17H,7H2.
What are the key properties of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline?
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline has a molecular weight of 315.13 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43686219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).