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

C14H17F2NO2 — CID 114017910

IUPAC4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
SMILESCCC1CCCCN1c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-2-9-5-3-4-8-17(9)11-7-6-10(14(18)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyAEXZPZXVSYFIGL-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.43
Rot. Bonds3

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

4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid (PubChem CID 114017910) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
PubChem CID114017910
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
SMILESCCC1CCCCN1c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-2-9-5-3-4-8-17(9)11-7-6-10(14(18)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyAEXZPZXVSYFIGL-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549
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
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 43313937

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid (CID 114017910) is 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid is CCC1CCCCN1c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid?
The InChIKey is AEXZPZXVSYFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-9-5-3-4-8-17(9)11-7-6-10(14(18)19)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid?
4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid has a molecular weight of 269.29 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 4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid is sourced from PubChem (CID 114017910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).