2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

C7H13FN2O2 — CID 170311423

IUPAC2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C(CF)C1
InChIInChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)6(4-8)5-9/h6H,2-5H2,1H3,(H,11,12)
InChIKeyHFSRFGVVGOOCIE-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.25
Rot. Bonds1

About 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (PubChem CID 170311423) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
PubChem CID170311423
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Name2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C(CF)C1
InChIInChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)6(4-8)5-9/h6H,2-5H2,1H3,(H,11,12)
InChIKeyHFSRFGVVGOOCIE-UHFFFAOYSA-N
XLogP0.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1-piperazinecarboxylic acid
CID 6453585
4-(2-Fluoroethyl)piperazine-1-carboxylic acid
CID 45099648
4-Cyclopropyl-2-fluoropiperazine-1-carboxylic acid
CID 67249787
(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
CID 68807075
4-(3,3,3-Trifluoropropyl)piperazine-1-carboxylic acid
CID 69934576
3-(Fluoromethyl)-4-methylpiperazine-1-carboxylic acid
CID 77557155
2-Tert-butyl-4-(2-fluoroethyl)piperazine-1-carboxylic acid
CID 86644805
2-Fluoro-4-methylpiperazine-1-carboxylic acid
CID 87324699
(2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylic acid
CID 89157233
(2R,5R)-5-(fluoromethyl)-2-methylpiperazine-1-carboxylic acid
CID 89157436
2-Methyl-5-(trifluoromethyl)piperazine-1-carboxylic acid
CID 90021728
(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
CID 126504815

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (CID 170311423) is 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)C(CF)C1.
What is the InChIKey of 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The InChIKey is HFSRFGVVGOOCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)6(4-8)5-9/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170311423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).