(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine

C15H14BrFN2O2 — CID 103954477

IUPAC(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
SMILESC[C@H](NCc1cc(F)cc([N+](=O)[O-])c1)c1ccccc1Br
InChIInChI=1S/C15H14BrFN2O2/c1-10(14-4-2-3-5-15(14)16)18-9-11-6-12(17)8-13(7-11)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyZBFGSWPJYIHSFL-JTQLQIEISA-N
MW353.19 g/mol
LogP4.35
Rot. Bonds5

About (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine

(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine (PubChem CID 103954477) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
PubChem CID103954477
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
SMILESC[C@H](NCc1cc(F)cc([N+](=O)[O-])c1)c1ccccc1Br
InChIInChI=1S/C15H14BrFN2O2/c1-10(14-4-2-3-5-15(14)16)18-9-11-6-12(17)8-13(7-11)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyZBFGSWPJYIHSFL-JTQLQIEISA-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)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 43221213
(1S)-1-(2-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 81382922

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine (CID 103954477) is (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine is C[C@H](NCc1cc(F)cc([N+](=O)[O-])c1)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
The InChIKey is ZBFGSWPJYIHSFL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10(14-4-2-3-5-15(14)16)18-9-11-6-12(17)8-13(7-11)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine?
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]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 (1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 103954477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).