4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid

C19H20ClFN2O2 — CID 122032171

IUPAC4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H20ClFN2O2/c1-23-9-8-17(18(23)14-6-7-15(20)16(21)10-14)22-11-12-2-4-13(5-3-12)19(24)25/h2-7,10,17-18,22H,8-9,11H2,1H3,(H,24,25)
InChIKeyHXYUDTTWAZIEMD-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.71
Rot. Bonds5

About 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid

4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122032171) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122032171
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H20ClFN2O2/c1-23-9-8-17(18(23)14-6-7-15(20)16(21)10-14)22-11-12-2-4-13(5-3-12)19(24)25/h2-7,10,17-18,22H,8-9,11H2,1H3,(H,24,25)
InChIKeyHXYUDTTWAZIEMD-UHFFFAOYSA-N
XLogP3.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122032171) is 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid is CN1CCC(NCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is HXYUDTTWAZIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-23-9-8-17(18(23)14-6-7-15(20)16(21)10-14)22-11-12-2-4-13(5-3-12)19(24)25/h2-7,10,17-18,22H,8-9,11H2,1H3,(H,24,25).
What are the key properties of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 362.83 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).