4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid

C20H22ClFN2O2 — CID 122030279

IUPAC4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(c2c(F)cccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C20H22ClFN2O2/c21-16-4-3-5-17(22)19(16)18(24-10-1-2-11-24)13-23-12-14-6-8-15(9-7-14)20(25)26/h3-9,18,23H,1-2,10-13H2,(H,25,26)
InChIKeyBPNSPWCAFOBBGK-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.10
Rot. Bonds7

About 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid

4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 122030279) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
PubChem CID122030279
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(c2c(F)cccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C20H22ClFN2O2/c21-16-4-3-5-17(22)19(16)18(24-10-1-2-11-24)13-23-12-14-6-8-15(9-7-14)20(25)26/h3-9,18,23H,1-2,10-13H2,(H,25,26)
InChIKeyBPNSPWCAFOBBGK-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

3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030281
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
4-[[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzoic acid
CID 122030156
4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030017
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
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]cyclopentanesulfonamide
CID 110304294

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (CID 122030279) is 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNCC(c2c(F)cccc2Cl)N2CCCC2)cc1.
What is the InChIKey of 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is BPNSPWCAFOBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c21-16-4-3-5-17(22)19(16)18(24-10-1-2-11-24)13-23-12-14-6-8-15(9-7-14)20(25)26/h3-9,18,23H,1-2,10-13H2,(H,25,26).
What are the key properties of 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
4-[[[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 4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).