(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine

C14H12BrFN2O3 — CID 65429807

IUPAC(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
SMILESC[C@H](N)c1cc(F)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O3/c1-8(17)11-7-10(16)3-5-13(11)21-14-4-2-9(15)6-12(14)18(19)20/h2-8H,17H2,1H3/t8-/m0/s1
InChIKeyZLCNHVRIWQSJSD-QMMMGPOBSA-N
MW355.16 g/mol
LogP4.31
Rot. Bonds4

About (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine

(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine (PubChem CID 65429807) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
PubChem CID65429807
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
SMILESC[C@H](N)c1cc(F)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O3/c1-8(17)11-7-10(16)3-5-13(11)21-14-4-2-9(15)6-12(14)18(19)20/h2-8H,17H2,1H3/t8-/m0/s1
InChIKeyZLCNHVRIWQSJSD-QMMMGPOBSA-N
XLogP4.31
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 63370153
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
(1S)-1-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 28971365
(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010611
1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010640
(1S)-1-[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 104940716
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257
1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
CID 65430547
1-[2-fluoro-6-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367853

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine (CID 65429807) is (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine is C[C@H](N)c1cc(F)ccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine?
The InChIKey is ZLCNHVRIWQSJSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-8(17)11-7-10(16)3-5-13(11)21-14-4-2-9(15)6-12(14)18(19)20/h2-8H,17H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine?
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine has a molecular weight of 355.16 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 65429807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).