2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline

C14H12ClFN2O2 — CID 107349267

IUPAC2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
SMILESCc1cccc(Cl)c1NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12ClFN2O2/c1-9-4-2-6-11(15)14(9)17-8-10-5-3-7-12(13(10)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyBRCJEWRGIRZLEH-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.31
Rot. Bonds4

About 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline

2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline (PubChem CID 107349267) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
PubChem CID107349267
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
SMILESCc1cccc(Cl)c1NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12ClFN2O2/c1-9-4-2-6-11(15)14(9)17-8-10-5-3-7-12(13(10)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyBRCJEWRGIRZLEH-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.31
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-fluoro-3-nitrophenyl)methyl]-6-methylaniline 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

2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-6-methylaniline
CID 66251464
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349336
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline?
The IUPAC name of 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline (CID 107349267) is 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline.
What is the SMILES notation for 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline?
The canonical SMILES for 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline is Cc1cccc(Cl)c1NCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline?
The InChIKey is BRCJEWRGIRZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9-4-2-6-11(15)14(9)17-8-10-5-3-7-12(13(10)16)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline?
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline has a molecular weight of 294.71 g/mol, XLogP of 4.31, 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-fluoro-3-nitrophenyl)methyl]-6-methylaniline is sourced from PubChem (CID 107349267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).