4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

C11H11ClF3N3O2 — CID 87262084

IUPAC4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C11H11ClF3N3O2/c12-8-5-7(11(13,14)15)6-9(16-8)17-1-3-18(4-2-17)10(19)20/h5-6H,1-4H2,(H,19,20)
InChIKeyRQKXXLKNQCPWKG-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.55
Rot. Bonds1

About 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87262084) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87262084
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Name4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C11H11ClF3N3O2/c12-8-5-7(11(13,14)15)6-9(16-8)17-1-3-18(4-2-17)10(19)20/h5-6H,1-4H2,(H,19,20)
InChIKeyRQKXXLKNQCPWKG-UHFFFAOYSA-N
XLogP2.55
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 87262084) is 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1.
What is the InChIKey of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is RQKXXLKNQCPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O2/c12-8-5-7(11(13,14)15)6-9(16-8)17-1-3-18(4-2-17)10(19)20/h5-6H,1-4H2,(H,19,20).
What are the key properties of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 309.68 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87262084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).