1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid

C14H19F3N2O2 — CID 174505651

IUPAC1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid
SMILESCN1CCNCC1.Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3O2.C5H12N2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12;1-7-4-2-6-3-5-7/h2-4H,1H3,(H,13,14);6H,2-5H2,1H3
InChIKeyLGDSZYHHNSJQFX-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.23
Rot. Bonds1

About 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid

1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid (PubChem CID 174505651) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid
PubChem CID174505651
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid
SMILESCN1CCNCC1.Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H7F3O2.C5H12N2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12;1-7-4-2-6-3-5-7/h2-4H,1H3,(H,13,14);6H,2-5H2,1H3
InChIKeyLGDSZYHHNSJQFX-UHFFFAOYSA-N
XLogP2.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid (CID 174505651) is 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid is CN1CCNCC1.Cc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid?
The InChIKey is LGDSZYHHNSJQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2.C5H12N2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12;1-7-4-2-6-3-5-7/h2-4H,1H3,(H,13,14);6H,2-5H2,1H3.
What are the key properties of 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid?
1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 174505651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).