N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine

C15H14BrFN2O2 — CID 103350684

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C15H14BrFN2O2/c1-10(12-3-2-4-14(17)7-12)18-9-11-5-13(16)8-15(6-11)19(20)21/h2-8,10,18H,9H2,1H3
InChIKeyFUITUPDRFHCWLU-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.35
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 103350684) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID103350684
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C15H14BrFN2O2/c1-10(12-3-2-4-14(17)7-12)18-9-11-5-13(16)8-15(6-11)19(20)21/h2-8,10,18H,9H2,1H3
InChIKeyFUITUPDRFHCWLU-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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

(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
(1R)-N-[(3-bromo-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81373751
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine (CID 103350684) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine is CC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1cccc(F)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is FUITUPDRFHCWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10(12-3-2-4-14(17)7-12)18-9-11-5-13(16)8-15(6-11)19(20)21/h2-8,10,18H,9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 353.19 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 103350684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).