[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

C12H6ClF3N2O — CID 1478939

IUPAC[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N2O/c13-9-4-8(12(14,15)16)6-18-10(9)11(19)7-2-1-3-17-5-7/h1-6H
InChIKeyCJCPHHVTVFBSTE-UHFFFAOYSA-N
MW286.64 g/mol
LogP3.38
Rot. Bonds2

About [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 1478939) has the molecular formula C12H6ClF3N2O and a molecular weight of 286.64 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID1478939
Molecular FormulaC12H6ClF3N2O
Molecular Weight286.64 g/mol
Exact Mass286.01
IUPAC Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N2O/c13-9-4-8(12(14,15)16)6-18-10(9)11(19)7-2-1-3-17-5-7/h1-6H
InChIKeyCJCPHHVTVFBSTE-UHFFFAOYSA-N
XLogP3.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (CID 1478939) is [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is CJCPHHVTVFBSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O/c13-9-4-8(12(14,15)16)6-18-10(9)11(19)7-2-1-3-17-5-7/h1-6H.
What are the key properties of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 286.64 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 1478939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).