4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid

C15H20F2N2O2 — CID 80546612

IUPAC4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
SMILESCCNCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C15H20F2N2O2/c1-2-18-9-10-5-7-19(8-6-10)12-4-3-11(15(20)21)13(16)14(12)17/h3-4,10,18H,2,5-9H2,1H3,(H,20,21)
InChIKeyXAIJNHDOSIVCLA-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.49
Rot. Bonds5

About 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid

4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid (PubChem CID 80546612) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
PubChem CID80546612
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
SMILESCCNCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C15H20F2N2O2/c1-2-18-9-10-5-7-19(8-6-10)12-4-3-11(15(20)21)13(16)14(12)17/h3-4,10,18H,2,5-9H2,1H3,(H,20,21)
InChIKeyXAIJNHDOSIVCLA-UHFFFAOYSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498
4-(4-aminopiperidin-1-yl)-2,3-difluorobenzoic acid
CID 79841068
4-[4-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 79841663
4-[4-(ethylaminomethyl)piperidin-1-yl]-3-fluorobenzamide
CID 80551926
N-[[1-[4-(aminomethyl)-2,3-difluorophenyl]piperidin-4-yl]methyl]acetamide
CID 107933077
4-(2-ethylpyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 107935549
[4-(ethylaminomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81477977
4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
CID 114017910
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 62592824
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
CID 79840313
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid (CID 80546612) is 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid is CCNCC1CCN(c2ccc(C(=O)O)c(F)c2F)CC1.
What is the InChIKey of 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
The InChIKey is XAIJNHDOSIVCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-2-18-9-10-5-7-19(8-6-10)12-4-3-11(15(20)21)13(16)14(12)17/h3-4,10,18H,2,5-9H2,1H3,(H,20,21).
What are the key properties of 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid?
4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid has a molecular weight of 298.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 80546612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).