(3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one

C9H4ClF3O3 — CID 124789520

IUPAC(3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one
SMILESO=C1O[C@@](O)(C(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C9H4ClF3O3/c10-4-1-2-6-5(3-4)7(14)16-8(6,15)9(11,12)13/h1-3,15H/t8-/m1/s1
InChIKeyINPUFUFFKBKIMD-MRVPVSSYSA-N
MW252.57 g/mol
LogP2.22
Rot. Bonds

About (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one

(3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one (PubChem CID 124789520) has the molecular formula C9H4ClF3O3 and a molecular weight of 252.57 g/mol. Its IUPAC name is (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one
PubChem CID124789520
Molecular FormulaC9H4ClF3O3
Molecular Weight252.57 g/mol
Exact Mass251.98
IUPAC Name(3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one
SMILESO=C1O[C@@](O)(C(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C9H4ClF3O3/c10-4-1-2-6-5(3-4)7(14)16-8(6,15)9(11,12)13/h1-3,15H/t8-/m1/s1
InChIKeyINPUFUFFKBKIMD-MRVPVSSYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-hydroxy-2-benzofuran-1-one
CID 102111028
6-chloro-1'-methylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 67962414
7-chloro-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 139035379
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
6-chloro-4-hydroxyimino-2-(trifluoromethyl)-3H-chromen-2-ol
CID 2849962
5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one
CID 167432461
1-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropan-1-ol
CID 117117438
6-chloro-1-(trifluoromethyl)-2,3-dihydroinden-1-ol
CID 84736618
2-(2,4-dichlorophenyl)-2-(trifluoromethyl)oxirane
CID 86097385
3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
CID 86685938
3,3-bis(trifluoromethyl)-2-benzofuran-1-one
CID 15146487
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one?
The IUPAC name of (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one (CID 124789520) is (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one.
What is the SMILES notation for (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one?
The canonical SMILES for (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one is O=C1O[C@@](O)(C(F)(F)F)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one?
The InChIKey is INPUFUFFKBKIMD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H4ClF3O3/c10-4-1-2-6-5(3-4)7(14)16-8(6,15)9(11,12)13/h1-3,15H/t8-/m1/s1.
What are the key properties of (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one?
(3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one has a molecular weight of 252.57 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-3-hydroxy-3-(trifluoromethyl)-2-benzofuran-1-one is sourced from PubChem (CID 124789520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).