4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid

C16H23FN2O2 — CID 106699219

IUPAC4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
SMILESCCN1CCC(N(C)Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-19-8-6-13(7-9-19)18(2)11-12-4-5-14(16(20)21)15(17)10-12/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21)
InChIKeyMYYDRROHNVDAKN-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.44
Rot. Bonds5

About 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid

4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid (PubChem CID 106699219) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
PubChem CID106699219
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
SMILESCCN1CCC(N(C)Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H23FN2O2/c1-3-19-8-6-13(7-9-19)18(2)11-12-4-5-14(16(20)21)15(17)10-12/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21)
InChIKeyMYYDRROHNVDAKN-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
CID 106699931
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
N-(1-ethylpiperidin-4-yl)-2-fluoro-N-methyl-5-sulfanylbenzamide
CID 107026589
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 63887860
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid (CID 106699219) is 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid is CCN1CCC(N(C)Cc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is MYYDRROHNVDAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-19-8-6-13(7-9-19)18(2)11-12-4-5-14(16(20)21)15(17)10-12/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid?
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).