1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone

C7H3ClF3NO — CID 53403030

IUPAC1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(Cl)n1)C(F)(F)F
InChIInChI=1S/C7H3ClF3NO/c8-5-3-1-2-4(12-5)6(13)7(9,10)11/h1-3H
InChIKeyQERWSIMZVTWIGA-UHFFFAOYSA-N
MW209.55 g/mol
LogP2.48
Rot. Bonds1

About 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone

1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone (PubChem CID 53403030) has the molecular formula C7H3ClF3NO and a molecular weight of 209.55 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone
PubChem CID53403030
Molecular FormulaC7H3ClF3NO
Molecular Weight209.55 g/mol
Exact Mass208.99
IUPAC Name1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(Cl)n1)C(F)(F)F
InChIInChI=1S/C7H3ClF3NO/c8-5-3-1-2-4(12-5)6(13)7(9,10)11/h1-3H
InChIKeyQERWSIMZVTWIGA-UHFFFAOYSA-N
XLogP2.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.55
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone (CID 53403030) is 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone is O=C(c1cccc(Cl)n1)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone?
The InChIKey is QERWSIMZVTWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO/c8-5-3-1-2-4(12-5)6(13)7(9,10)11/h1-3H.
What are the key properties of 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone?
1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone has a molecular weight of 209.55 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 53403030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).