1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine

C15H14BrFN2O2 — CID 103114744

IUPAC1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
SMILESCc1c(CNCc2ccc(Br)c(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-10-12(3-2-4-15(10)19(20)21)9-18-8-11-5-6-13(16)14(17)7-11/h2-7,18H,8-9H2,1H3
InChIKeyIFDSSQCIRGXDEA-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.09
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine

1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine (PubChem CID 103114744) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
PubChem CID103114744
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
SMILESCc1c(CNCc2ccc(Br)c(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-10-12(3-2-4-15(10)19(20)21)9-18-8-11-5-6-13(16)14(17)7-11/h2-7,18H,8-9H2,1H3
InChIKeyIFDSSQCIRGXDEA-UHFFFAOYSA-N
XLogP4.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.09
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

1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114587
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114695
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103820239
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine (CID 103114744) is 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine is Cc1c(CNCc2ccc(Br)c(F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
The InChIKey is IFDSSQCIRGXDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10-12(3-2-4-15(10)19(20)21)9-18-8-11-5-6-13(16)14(17)7-11/h2-7,18H,8-9H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine has a molecular weight of 353.19 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 103114744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).