1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone

C8H2ClF6NO — CID 139628871

IUPAC1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnc(Cl)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2ClF6NO/c9-5-1-4(7(10,11)12)3(2-16-5)6(17)8(13,14)15/h1-2H
InChIKeyRPMDHDXSCKCLHD-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.50
Rot. Bonds1

About 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone

1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 139628871) has the molecular formula C8H2ClF6NO and a molecular weight of 277.55 g/mol. Its IUPAC name is 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
PubChem CID139628871
Molecular FormulaC8H2ClF6NO
Molecular Weight277.55 g/mol
Exact Mass276.97
IUPAC Name1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnc(Cl)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2ClF6NO/c9-5-1-4(7(10,11)12)3(2-16-5)6(17)8(13,14)15/h1-2H
InChIKeyRPMDHDXSCKCLHD-UHFFFAOYSA-N
XLogP3.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone (CID 139628871) is 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone is O=C(c1cnc(Cl)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
The InChIKey is RPMDHDXSCKCLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF6NO/c9-5-1-4(7(10,11)12)3(2-16-5)6(17)8(13,14)15/h1-2H.
What are the key properties of 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone?
1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 277.55 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 139628871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).