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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Related Compounds

3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122034723
2-[(2R)-4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58467666
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 122033180
3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721

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).