N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine

C15H14BrFN2O2 — CID 61017117

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine
SMILESCC(NCc1cc(F)ccc1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-10(13-4-2-3-5-15(13)19(20)21)18-9-11-8-12(17)6-7-14(11)16/h2-8,10,18H,9H2,1H3
InChIKeySYZVTGHQAXGMST-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.35
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine

N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine (PubChem CID 61017117) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine
PubChem CID61017117
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine
SMILESCC(NCc1cc(F)ccc1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-10(13-4-2-3-5-15(13)19(20)21)18-9-11-8-12(17)6-7-14(11)16/h2-8,10,18H,9H2,1H3
InChIKeySYZVTGHQAXGMST-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

(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
(1R)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81380519
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 61016314
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyphenyl)ethanamine
CID 61016209
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-difluorophenyl)ethanamine
CID 61016312
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349336
1-(2-bromo-5-fluorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 61080048
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine (CID 61017117) is N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine is CC(NCc1cc(F)ccc1Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine?
The InChIKey is SYZVTGHQAXGMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10(13-4-2-3-5-15(13)19(20)21)18-9-11-8-12(17)6-7-14(11)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine?
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)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-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 61017117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).