(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone

C15H11BrFNO2 — CID 71492534

IUPAC(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone
SMILESNc1ccc(Br)cc1C(=O)[C@H]1O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H11BrFNO2/c16-9-3-6-12(18)11(7-9)13(19)15-14(20-15)8-1-4-10(17)5-2-8/h1-7,14-15H,18H2/t14-,15-/m1/s1
InChIKeyJIWNEQRMUDRNAG-HUUCEWRRSA-N
MW336.16 g/mol
LogP3.49
Rot. Bonds3

About (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone

(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone (PubChem CID 71492534) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone
PubChem CID71492534
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone
SMILESNc1ccc(Br)cc1C(=O)[C@H]1O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H11BrFNO2/c16-9-3-6-12(18)11(7-9)13(19)15-14(20-15)8-1-4-10(17)5-2-8/h1-7,14-15H,18H2/t14-,15-/m1/s1
InChIKeyJIWNEQRMUDRNAG-HUUCEWRRSA-N
XLogP3.49
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11449734
3-(4-fluorophenyl)oxirane-2-carboxamide
CID 53427164
(2-aminophenyl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11139205
(2-amino-5-bromophenyl)-cyclopentylmethanone
CID 66998843
(2-amino-5-fluorophenyl)-(4-bromophenyl)methanone
CID 13408104
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
(2-amino-5-bromophenyl)-(2,3,4-trifluorophenyl)methanone
CID 82703694
CID 144689894
CID 144689894
(2-amino-5-bromophenyl)-(4-cyclobutylphenyl)methanone
CID 116505708
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone?
The IUPAC name of (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone (CID 71492534) is (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone?
The canonical SMILES for (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone is Nc1ccc(Br)cc1C(=O)[C@H]1O[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone?
The InChIKey is JIWNEQRMUDRNAG-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c16-9-3-6-12(18)11(7-9)13(19)15-14(20-15)8-1-4-10(17)5-2-8/h1-7,14-15H,18H2/t14-,15-/m1/s1.
What are the key properties of (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone?
(2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone has a molecular weight of 336.16 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 71492534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).