5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid

C14H17F3N2O2 — CID 117221627

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
SMILESCN1CCN(Cc2ccc(C(F)(F)F)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c1-18-4-6-19(7-5-18)9-10-2-3-12(14(15,16)17)11(8-10)13(20)21/h2-3,8H,4-7,9H2,1H3,(H,20,21)
InChIKeyPDDWRMMHUMDIET-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.15
Rot. Bonds3

About 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid

5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 117221627) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
PubChem CID117221627
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
SMILESCN1CCN(Cc2ccc(C(F)(F)F)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c1-18-4-6-19(7-5-18)9-10-2-3-12(14(15,16)17)11(8-10)13(20)21/h2-3,8H,4-7,9H2,1H3,(H,20,21)
InChIKeyPDDWRMMHUMDIET-UHFFFAOYSA-N
XLogP2.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
5-(hydroxymethyl)-2-(trifluoromethyl)benzoic acid
CID 10867785
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
CID 115050580
1-[5-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861844
5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
CID 151099376
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
1-[(4-tert-butyl-3-methylphenyl)methyl]-4-methylpiperazine
CID 58816228
5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117222030
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 135387861

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid (CID 117221627) is 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid is CN1CCN(Cc2ccc(C(F)(F)F)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is PDDWRMMHUMDIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-18-4-6-19(7-5-18)9-10-2-3-12(14(15,16)17)11(8-10)13(20)21/h2-3,8H,4-7,9H2,1H3,(H,20,21).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid?
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 302.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 117221627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).