(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine

C15H14BrFN2O2 — CID 81357064

IUPAC(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
SMILESC[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H14BrFN2O2/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m1/s1
InChIKeyMNRRYFZYSNWCKQ-SNVBAGLBSA-N
MW353.19 g/mol
LogP4.35
Rot. Bonds5

About (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine

(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine (PubChem CID 81357064) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
PubChem CID81357064
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
SMILESC[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H14BrFN2O2/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m1/s1
InChIKeyMNRRYFZYSNWCKQ-SNVBAGLBSA-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-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 63793388
(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81408094
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine (CID 81357064) is (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine is C[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine?
The InChIKey is MNRRYFZYSNWCKQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10(11-2-4-13(16)5-3-11)18-9-12-8-14(17)6-7-15(12)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine?
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-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 (1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 81357064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).