N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine

C14H12BrFN2O2 — CID 60876728

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H12BrFN2O2/c15-13-7-11(3-6-14(13)16)9-17-8-10-1-4-12(5-2-10)18(19)20/h1-7,17H,8-9H2
InChIKeyKBUURICIUAIWSW-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.79
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine

N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 60876728) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID60876728
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H12BrFN2O2/c15-13-7-11(3-6-14(13)16)9-17-8-10-1-4-12(5-2-10)18(19)20/h1-7,17H,8-9H2
InChIKeyKBUURICIUAIWSW-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.79
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

N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 102834175
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
CID 107957861
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874828
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine (CID 60876728) is N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine is O=[N+]([O-])c1ccc(CNCc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is KBUURICIUAIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c15-13-7-11(3-6-14(13)16)9-17-8-10-1-4-12(5-2-10)18(19)20/h1-7,17H,8-9H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 339.16 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 60876728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).