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

C14H12BrFN2O3 — CID 103010611

IUPAC(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1cc(F)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H12BrFN2O3/c1-8(17)11-6-9(16)2-5-13(11)21-14-7-10(18(19)20)3-4-12(14)15/h2-8H,17H2,1H3/t8-/m1/s1
InChIKeyKWHGIPZGWURKIU-MRVPVSSYSA-N
MW355.16 g/mol
LogP4.31
Rot. Bonds4

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

(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine (PubChem CID 103010611) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
PubChem CID103010611
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1cc(F)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H12BrFN2O3/c1-8(17)11-6-9(16)2-5-13(11)21-14-7-10(18(19)20)3-4-12(14)15/h2-8H,17H2,1H3/t8-/m1/s1
InChIKeyKWHGIPZGWURKIU-MRVPVSSYSA-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-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010640
1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010587
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
(1R)-1-[5-fluoro-2-(3-nitrophenoxy)phenyl]ethanamine
CID 63370044
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 63370153
1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159
[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]methanol
CID 103010830
1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene
CID 63749354
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine (CID 103010611) is (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine is C[C@@H](N)c1cc(F)ccc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine?
The InChIKey is KWHGIPZGWURKIU-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-8(17)11-6-9(16)2-5-13(11)21-14-7-10(18(19)20)3-4-12(14)15/h2-8H,17H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine?
(1R)-1-[2-(2-bromo-5-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 (1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 103010611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).