(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one

C16H11F3O2 — CID 42630101

IUPAC(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C16H11F3O2/c17-16(18,19)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(20)21-14/h1-8,14H,9H2/t14-/m0/s1
InChIKeyFGKPCKPSELTPLQ-AWEZNQCLSA-N
MW292.26 g/mol
LogP4.16
Rot. Bonds2

About (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one

(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one (PubChem CID 42630101) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
PubChem CID42630101
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C16H11F3O2/c17-16(18,19)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(20)21-14/h1-8,14H,9H2/t14-/m0/s1
InChIKeyFGKPCKPSELTPLQ-AWEZNQCLSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 42629980
3-[(2,2,2-trifluoroethylamino)methyl]-3H-2-benzofuran-1-one
CID 70876040
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroindol-2-one
CID 23612653
6-amino-3-[[2-ethyl-4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
CID 170562058
3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium
CID 18686702
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046308
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one (CID 42630101) is (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one is O=C1O[C@@H](Cc2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
The InChIKey is FGKPCKPSELTPLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(20)21-14/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one?
(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one has a molecular weight of 292.26 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 42630101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).