N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine

C14H12ClFN2O2 — CID 115982839

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2cccc(F)c2Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c15-14-11(4-2-6-13(14)16)9-17-8-10-3-1-5-12(7-10)18(19)20/h1-7,17H,8-9H2
InChIKeyOXBOFXBLCRGXIW-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.68
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine

N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine (PubChem CID 115982839) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
PubChem CID115982839
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2cccc(F)c2Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c15-14-11(4-2-6-13(14)16)9-17-8-10-3-1-5-12(7-10)18(19)20/h1-7,17H,8-9H2
InChIKeyOXBOFXBLCRGXIW-UHFFFAOYSA-N
XLogP3.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.68
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 N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine 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-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 66160947
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 104791766
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874828
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine (CID 115982839) is N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine is O=[N+]([O-])c1cccc(CNCc2cccc(F)c2Cl)c1.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
The InChIKey is OXBOFXBLCRGXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-14-11(4-2-6-13(14)16)9-17-8-10-3-1-5-12(7-10)18(19)20/h1-7,17H,8-9H2.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine?
N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine has a molecular weight of 294.71 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 115982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).