3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid

C7H12F2N2O2 — CID 126510047

IUPAC3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)CC1C(F)F
InChIInChI=1S/C7H12F2N2O2/c1-10-2-3-11(7(12)13)4-5(10)6(8)9/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyABSKHEGFTVZMGD-UHFFFAOYSA-N
MW194.18 g/mol
LogP0.55
Rot. Bonds1

About 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid

3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid (PubChem CID 126510047) has the molecular formula C7H12F2N2O2 and a molecular weight of 194.18 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid
PubChem CID126510047
Molecular FormulaC7H12F2N2O2
Molecular Weight194.18 g/mol
Exact Mass194.09
IUPAC Name3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)CC1C(F)F
InChIInChI=1S/C7H12F2N2O2/c1-10-2-3-11(7(12)13)4-5(10)6(8)9/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyABSKHEGFTVZMGD-UHFFFAOYSA-N
XLogP0.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid (CID 126510047) is 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)CC1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The InChIKey is ABSKHEGFTVZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O2/c1-10-2-3-11(7(12)13)4-5(10)6(8)9/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid?
3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid has a molecular weight of 194.18 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 126510047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).