N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine

C14H12ClFN2O2 — CID 60874829

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C14H12ClFN2O2/c15-14-7-12(16)4-3-11(14)9-17-8-10-1-5-13(6-2-10)18(19)20/h1-7,17H,8-9H2
InChIKeyVEBLFLDAJVAJDQ-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.68
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine

N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 60874829) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID60874829
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C14H12ClFN2O2/c15-14-7-12(16)4-3-11(14)9-17-8-10-1-5-13(6-2-10)18(19)20/h1-7,17H,8-9H2
InChIKeyVEBLFLDAJVAJDQ-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'}

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Related Compounds

2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 89428139
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875777
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874828
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60876728
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine (CID 60874829) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is VEBLFLDAJVAJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-14-7-12(16)4-3-11(14)9-17-8-10-1-5-13(6-2-10)18(19)20/h1-7,17H,8-9H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-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-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 60874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).