3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid

C13H10F2O3 — CID 116839950

IUPAC3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid
SMILESCc1ccc(C(F)(F)c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C13H10F2O3/c1-8-5-6-11(18-8)13(14,15)10-4-2-3-9(7-10)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyABLYLDPLJIBXHC-UHFFFAOYSA-N
MW252.22 g/mol
LogP3.43
Rot. Bonds3

About 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid

3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid (PubChem CID 116839950) has the molecular formula C13H10F2O3 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid
PubChem CID116839950
Molecular FormulaC13H10F2O3
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid
SMILESCc1ccc(C(F)(F)c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C13H10F2O3/c1-8-5-6-11(18-8)13(14,15)10-4-2-3-9(7-10)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyABLYLDPLJIBXHC-UHFFFAOYSA-N
XLogP3.43
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenyl)-difluoromethyl]benzoic acid
CID 116839938
3-(1,1-difluoro-2-methylpropyl)benzoic acid
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CID 175726263
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(2-amino-1,1-difluoroethyl)benzoic acid
CID 154878474
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
3-methylbenzoic acid
CID 7418
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
CID 115034640
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid (CID 116839950) is 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid is Cc1ccc(C(F)(F)c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid?
The InChIKey is ABLYLDPLJIBXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O3/c1-8-5-6-11(18-8)13(14,15)10-4-2-3-9(7-10)12(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid?
3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid has a molecular weight of 252.22 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(5-methylfuran-2-yl)methyl]benzoic acid is sourced from PubChem (CID 116839950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).