(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one

C9H4BrF3O2 — CID 99770004

IUPAC(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](Br)c2c1cccc2C(F)(F)F
InChIInChI=1S/C9H4BrF3O2/c10-7-6-4(8(14)15-7)2-1-3-5(6)9(11,12)13/h1-3,7H/t7-/m1/s1
InChIKeyZYXVFMYWCSIVJU-SSDOTTSWSA-N
MW281.03 g/mol
LogP3.27
Rot. Bonds

About (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one

(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one (PubChem CID 99770004) has the molecular formula C9H4BrF3O2 and a molecular weight of 281.03 g/mol. Its IUPAC name is (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one
PubChem CID99770004
Molecular FormulaC9H4BrF3O2
Molecular Weight281.03 g/mol
Exact Mass279.93
IUPAC Name(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](Br)c2c1cccc2C(F)(F)F
InChIInChI=1S/C9H4BrF3O2/c10-7-6-4(8(14)15-7)2-1-3-5(6)9(11,12)13/h1-3,7H/t7-/m1/s1
InChIKeyZYXVFMYWCSIVJU-SSDOTTSWSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.03
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one (CID 99770004) is (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one is O=C1O[C@@H](Br)c2c1cccc2C(F)(F)F.
What is the InChIKey of (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
The InChIKey is ZYXVFMYWCSIVJU-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H4BrF3O2/c10-7-6-4(8(14)15-7)2-1-3-5(6)9(11,12)13/h1-3,7H/t7-/m1/s1.
What are the key properties of (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one has a molecular weight of 281.03 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 99770004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).