3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid

C20H22ClFN2O2 — CID 122030281

IUPAC3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC(c2c(F)cccc2Cl)N2CCCC2)c1
InChIInChI=1S/C20H22ClFN2O2/c21-16-7-4-8-17(22)19(16)18(24-9-1-2-10-24)13-23-12-14-5-3-6-15(11-14)20(25)26/h3-8,11,18,23H,1-2,9-10,12-13H2,(H,25,26)
InChIKeyFXGZDIHQITUMHX-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.10
Rot. Bonds7

About 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid

3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 122030281) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
PubChem CID122030281
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC(c2c(F)cccc2Cl)N2CCCC2)c1
InChIInChI=1S/C20H22ClFN2O2/c21-16-7-4-8-17(22)19(16)18(24-9-1-2-10-24)13-23-12-14-5-3-6-15(11-14)20(25)26/h3-8,11,18,23H,1-2,9-10,12-13H2,(H,25,26)
InChIKeyFXGZDIHQITUMHX-UHFFFAOYSA-N
XLogP4.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030279
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030485
3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030109
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
CID 110623996
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
N-[(2-chloro-6-fluorophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 75854273
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]oxolane-2-carboxamide
CID 112506848
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (CID 122030281) is 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNCC(c2c(F)cccc2Cl)N2CCCC2)c1.
What is the InChIKey of 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is FXGZDIHQITUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c21-16-7-4-8-17(22)19(16)18(24-9-1-2-10-24)13-23-12-14-5-3-6-15(11-14)20(25)26/h3-8,11,18,23H,1-2,9-10,12-13H2,(H,25,26).
What are the key properties of 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid has a molecular weight of 376.86 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).