5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

C9H6F2O3 — CID 165462905

IUPAC5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(F)c(F)cc2O1
InChIInChI=1S/C9H6F2O3/c10-5-1-4-2-8(9(12)13)14-7(4)3-6(5)11/h1,3,8H,2H2,(H,12,13)
InChIKeyPVHJTJILZZXFDP-UHFFFAOYSA-N
MW200.14 g/mol
LogP1.35
Rot. Bonds1

About 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 165462905) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID165462905
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Name5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(F)c(F)cc2O1
InChIInChI=1S/C9H6F2O3/c10-5-1-4-2-8(9(12)13)14-7(4)3-6(5)11/h1,3,8H,2H2,(H,12,13)
InChIKeyPVHJTJILZZXFDP-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462903
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
(2S)-6-fluoro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 10130516
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 166242316
4-oxooxetane-2-carboxylic acid
CID 55299922
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354801
(2S,4Z)-6-fluoro-4-hydroxyimino-2,3-dihydrochromene-2-carboxylic acid
CID 99984242
(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid
CID 163279477
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
4,6-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 139885956

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 165462905) is 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid is O=C(O)C1Cc2cc(F)c(F)cc2O1.
What is the InChIKey of 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is PVHJTJILZZXFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O3/c10-5-1-4-2-8(9(12)13)14-7(4)3-6(5)11/h1,3,8H,2H2,(H,12,13).
What are the key properties of 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 200.14 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 165462905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).