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

C19H20ClFN2O2 — CID 122034703

IUPAC3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(c2ccc(Cl)c(F)c2)CCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H20ClFN2O2/c1-13-11-23(16-5-6-17(20)18(21)10-16)8-7-22(13)12-14-3-2-4-15(9-14)19(24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25)
InChIKeyMVFMILVENLQNQI-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.89
Rot. Bonds4

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

3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 122034703) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
PubChem CID122034703
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(c2ccc(Cl)c(F)c2)CCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C19H20ClFN2O2/c1-13-11-23(16-5-6-17(20)18(21)10-16)8-7-22(13)12-14-3-2-4-15(9-14)19(24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25)
InChIKeyMVFMILVENLQNQI-UHFFFAOYSA-N
XLogP3.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid (CID 122034703) is 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid is CC1CN(c2ccc(Cl)c(F)c2)CCN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is MVFMILVENLQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-13-11-23(16-5-6-17(20)18(21)10-16)8-7-22(13)12-14-3-2-4-15(9-14)19(24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25).
What are the key properties of 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid?
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 362.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122034703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).