5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid

C17H15FO3 — CID 62324133

IUPAC5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
SMILESCC1(C)Cc2cc(-c3ccc(F)c(C(=O)O)c3)ccc2O1
InChIInChI=1S/C17H15FO3/c1-17(2)9-12-7-10(4-6-15(12)21-17)11-3-5-14(18)13(8-11)16(19)20/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyULYDVEVMTVKQKA-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.90
Rot. Bonds2

About 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid

5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid (PubChem CID 62324133) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
PubChem CID62324133
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
SMILESCC1(C)Cc2cc(-c3ccc(F)c(C(=O)O)c3)ccc2O1
InChIInChI=1S/C17H15FO3/c1-17(2)9-12-7-10(4-6-15(12)21-17)11-3-5-14(18)13(8-11)16(19)20/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyULYDVEVMTVKQKA-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid
CID 79684700
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline
CID 62324887
(3,5-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 62325416
2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-fluoroaniline
CID 62324517
(2-chloro-3-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 81454812
1-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)phenyl]-N-methylmethanamine
CID 62325434
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
CID 81429341
6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 123948418
5-(4-cyanophenyl)-2-fluorobenzoic acid
CID 53225083
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide
CID 169403260

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid?
The IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid (CID 62324133) is 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid is CC1(C)Cc2cc(-c3ccc(F)c(C(=O)O)c3)ccc2O1.
What is the InChIKey of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid?
The InChIKey is ULYDVEVMTVKQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c1-17(2)9-12-7-10(4-6-15(12)21-17)11-3-5-14(18)13(8-11)16(19)20/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid?
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid has a molecular weight of 286.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 62324133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).