4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid

C13H15F2NO2 — CID 107935549

IUPAC4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
SMILESCCC1CCCN1c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H15F2NO2/c1-2-8-4-3-7-16(8)10-6-5-9(13(17)18)11(14)12(10)15/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyUGAAYVUXCUBVSZ-UHFFFAOYSA-N
MW255.26 g/mol
LogP3.04
Rot. Bonds3

About 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid

4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid (PubChem CID 107935549) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
PubChem CID107935549
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
SMILESCCC1CCCN1c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H15F2NO2/c1-2-8-4-3-7-16(8)10-6-5-9(13(17)18)11(14)12(10)15/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyUGAAYVUXCUBVSZ-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
CID 114017910
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
2,3-difluoro-4-(2-propylpiperidin-1-yl)benzenecarbothioamide
CID 107935188
2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
CID 104690126
4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 60973753
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid (CID 107935549) is 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid is CCC1CCCN1c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid?
The InChIKey is UGAAYVUXCUBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-8-4-3-7-16(8)10-6-5-9(13(17)18)11(14)12(10)15/h5-6,8H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid?
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid has a molecular weight of 255.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid is sourced from PubChem (CID 107935549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).