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

C11H12ClF2N3O2 — CID 87262061

IUPAC4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(C(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C11H12ClF2N3O2/c12-8-5-7(10(13)14)6-9(15-8)16-1-3-17(4-2-16)11(18)19/h5-6,10H,1-4H2,(H,18,19)
InChIKeyYTOXRPLWDNSTME-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.47
Rot. Bonds2

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

4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87262061) has the molecular formula C11H12ClF2N3O2 and a molecular weight of 291.68 g/mol. Its IUPAC name is 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87262061
Molecular FormulaC11H12ClF2N3O2
Molecular Weight291.68 g/mol
Exact Mass291.06
IUPAC Name4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(C(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C11H12ClF2N3O2/c12-8-5-7(10(13)14)6-9(15-8)16-1-3-17(4-2-16)11(18)19/h5-6,10H,1-4H2,(H,18,19)
InChIKeyYTOXRPLWDNSTME-UHFFFAOYSA-N
XLogP2.47
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.47
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-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 87262061) is 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(C(F)F)cc(Cl)n2)CC1.
What is the InChIKey of 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is YTOXRPLWDNSTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3O2/c12-8-5-7(10(13)14)6-9(15-8)16-1-3-17(4-2-16)11(18)19/h5-6,10H,1-4H2,(H,18,19).
What are the key properties of 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 291.68 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87262061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).