[(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone

C16H10BrF3O2 — CID 144568716

IUPAC[(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1OC1(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H10BrF3O2/c17-12-8-6-11(7-9-12)15(16(18,19)20)14(22-15)13(21)10-4-2-1-3-5-10/h1-9,14H/t14-,15?/m1/s1
InChIKeyXVSQEYBUUPIPAD-GICMACPYSA-N
MW371.15 g/mol
LogP4.49
Rot. Bonds3

About [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone

[(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone (PubChem CID 144568716) has the molecular formula C16H10BrF3O2 and a molecular weight of 371.15 g/mol. Its IUPAC name is [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone
PubChem CID144568716
Molecular FormulaC16H10BrF3O2
Molecular Weight371.15 g/mol
Exact Mass369.98
IUPAC Name[(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1OC1(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H10BrF3O2/c17-12-8-6-11(7-9-12)15(16(18,19)20)14(22-15)13(21)10-4-2-1-3-5-10/h1-9,14H/t14-,15?/m1/s1
InChIKeyXVSQEYBUUPIPAD-GICMACPYSA-N
XLogP4.49
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
The IUPAC name of [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone (CID 144568716) is [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
The canonical SMILES for [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1OC1(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
The InChIKey is XVSQEYBUUPIPAD-GICMACPYSA-N. The full InChI is InChI=1S/C16H10BrF3O2/c17-12-8-6-11(7-9-12)15(16(18,19)20)14(22-15)13(21)10-4-2-1-3-5-10/h1-9,14H/t14-,15?/m1/s1.
What are the key properties of [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone?
[(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone has a molecular weight of 371.15 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-bromophenyl)-3-(trifluoromethyl)oxiran-2-yl]-phenylmethanone is sourced from PubChem (CID 144568716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).