2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid

C12H11FO3 — CID 83910703

IUPAC2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2c(F)cccc2c1C(C)C(=O)O
InChIInChI=1S/C12H11FO3/c1-6(12(14)15)10-7(2)16-11-8(10)4-3-5-9(11)13/h3-6H,1-2H3,(H,14,15)
InChIKeyJPBQOHZVCBGGGZ-UHFFFAOYSA-N
MW222.21 g/mol
LogP3.07
Rot. Bonds2

About 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid

2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid (PubChem CID 83910703) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
PubChem CID83910703
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Name2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2c(F)cccc2c1C(C)C(=O)O
InChIInChI=1S/C12H11FO3/c1-6(12(14)15)10-7(2)16-11-8(10)4-3-5-9(11)13/h3-6H,1-2H3,(H,14,15)
InChIKeyJPBQOHZVCBGGGZ-UHFFFAOYSA-N
XLogP3.07
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-fluoro-1,3-benzoxazol-2-yl)propanoic acid
CID 83859229
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
CID 83397358
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766477
(2S)-3-[(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 107832842
7-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzofuran-2-carboxamide
CID 43393388
7-fluoro-3-methyl-N-(2-propan-2-ylphenyl)-1-benzofuran-2-carboxamide
CID 9344647
2-[3-(difluoromethyl)-2-fluorophenyl]propanoic acid
CID 165489779
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181
N-ethyl-7-fluoro-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 123307514
7-fluoro-N-(1-hydroxypropan-2-yl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 112548198
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
The IUPAC name of 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid (CID 83910703) is 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid.
What is the SMILES notation for 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
The canonical SMILES for 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid is Cc1oc2c(F)cccc2c1C(C)C(=O)O.
What is the InChIKey of 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
The InChIKey is JPBQOHZVCBGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-6(12(14)15)10-7(2)16-11-8(10)4-3-5-9(11)13/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid?
2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid has a molecular weight of 222.21 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-methyl-1-benzofuran-3-yl)propanoic acid is sourced from PubChem (CID 83910703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).