4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C12H13F3N2O2 — CID 67041949

IUPAC4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-3-10(4-2-9)16-5-7-17(8-6-16)11(18)19/h1-4H,5-8H2,(H,18,19)
InChIKeyFVRBFHSEQWAQQF-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.51
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 67041949) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID67041949
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-3-10(4-2-9)16-5-7-17(8-6-16)11(18)19/h1-4H,5-8H2,(H,18,19)
InChIKeyFVRBFHSEQWAQQF-UHFFFAOYSA-N
XLogP2.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 67041949) is 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is FVRBFHSEQWAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-3-10(4-2-9)16-5-7-17(8-6-16)11(18)19/h1-4H,5-8H2,(H,18,19).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67041949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).