3-(trifluoromethyl)piperazine-1-carboxylic acid

C6H9F3N2O2 — CID 67513401

IUPAC3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)4-3-11(5(12)13)2-1-10-4/h4,10H,1-3H2,(H,12,13)
InChIKeyUOAGEVVVILHFCR-UHFFFAOYSA-N
MW198.14 g/mol
LogP0.50
Rot. Bonds

About 3-(trifluoromethyl)piperazine-1-carboxylic acid

3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 67513401) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is 3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID67513401
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)4-3-11(5(12)13)2-1-10-4/h4,10H,1-3H2,(H,12,13)
InChIKeyUOAGEVVVILHFCR-UHFFFAOYSA-N
XLogP0.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl piperazine carboxylic acid
CID 17845741
2-Ethylpiperazine-1-carboxylic acid
CID 22220032
3-(Trifluoromethyl)piperazine-1-carbaldehyde
CID 50989380
(4-Fluoropiperidin-3-yl)carbamic acid
CID 67347591
[(3R,4R)-4-fluoropiperidin-3-yl]carbamic acid
CID 67502493
3-Amino-5-fluoropiperidine-1-carboxylic acid
CID 67971756
[(3S,4S)-4-fluoropiperidin-3-yl]carbamic acid
CID 68558667
2-(Trifluoromethyl)piperazine-1-carboxylic acid
CID 68728065
(4,4-Difluoropiperidin-3-yl)carbamic acid
CID 69042639
(R)-1-(3-methylpiperazin-1-yl)ethanone 2,2,2-trifluoroacetate
CID 86690248
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 87264815
2-[[(2,2,2-Trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 87264816

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 67513401) is 3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)piperazine-1-carboxylic acid is O=C(O)N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is UOAGEVVVILHFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c7-6(8,9)4-3-11(5(12)13)2-1-10-4/h4,10H,1-3H2,(H,12,13).
What are the key properties of 3-(trifluoromethyl)piperazine-1-carboxylic acid?
3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 198.14 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67513401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).