N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine

C14H12F2N2O2 — CID 60874828

IUPACN-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cccc(F)c2F)cc1
InChIInChI=1S/C14H12F2N2O2/c15-13-3-1-2-11(14(13)16)9-17-8-10-4-6-12(7-5-10)18(19)20/h1-7,17H,8-9H2
InChIKeyYQAQPQPYLBTOKN-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.16
Rot. Bonds5

About N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine

N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 60874828) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID60874828
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cccc(F)c2F)cc1
InChIInChI=1S/C14H12F2N2O2/c15-13-3-1-2-11(14(13)16)9-17-8-10-4-6-12(7-5-10)18(19)20/h1-7,17H,8-9H2
InChIKeyYQAQPQPYLBTOKN-UHFFFAOYSA-N
XLogP3.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.16
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-[(2,3-difluorophenyl)methyl]-1-(4-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-[(2,3-difluorophenyl)methyl]-1-phenylmethanamine
CID 43424966
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115982839
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60876728
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 107348841
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 104791766
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
CID 107349474
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine (CID 60874828) is N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2cccc(F)c2F)cc1.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is YQAQPQPYLBTOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-13-3-1-2-11(14(13)16)9-17-8-10-4-6-12(7-5-10)18(19)20/h1-7,17H,8-9H2.
What are the key properties of N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 278.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 60874828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).