4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid

C11H11FO3 — CID 117097205

IUPAC4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Cc2c(ccc(C(=O)O)c2F)O1
InChIInChI=1S/C11H11FO3/c1-11(2)5-7-8(15-11)4-3-6(9(7)12)10(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyALPPTRYWYUEDEJ-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.24
Rot. Bonds1

About 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid

4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid (PubChem CID 117097205) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
PubChem CID117097205
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(C)Cc2c(ccc(C(=O)O)c2F)O1
InChIInChI=1S/C11H11FO3/c1-11(2)5-7-8(15-11)4-3-6(9(7)12)10(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyALPPTRYWYUEDEJ-UHFFFAOYSA-N
XLogP2.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 123948418
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
CID 62324133
2-amino-1-(4-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117097034
7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 23296063
2,2-dimethyl-3H-1-benzofuran-4-carboxamide
CID 86668248
2,2-dimethyl-4-(propan-2-ylamino)-3H-1-benzofuran-7-carboxylic acid
CID 19783289
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 59560411
methyl 5-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566507
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid
CID 146627332
(3,5-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 62325416
8-hydroxy-3,3-dimethyl-1-oxo-4H-isochromene-7-carboxylic acid
CID 57422163
(5-chloro-2,2-dimethyl-3H-1-benzofuran-4-yl)methanol
CID 58566665

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid (CID 117097205) is 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid is CC1(C)Cc2c(ccc(C(=O)O)c2F)O1.
What is the InChIKey of 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
The InChIKey is ALPPTRYWYUEDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-11(2)5-7-8(15-11)4-3-6(9(7)12)10(13)14/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid?
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid has a molecular weight of 210.20 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 117097205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).