1-[2-(trifluoromethyl)-4-pyridinyl]ethanone

C8H6F3NO — CID 53402068

IUPAC1-[2-(trifluoromethyl)-4-pyridinyl]ethanone
SMILESCC(=O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO/c1-5(13)6-2-3-12-7(4-6)8(9,10)11/h2-4H,1H3
InChIKeyBMONBFLXHMNABJ-UHFFFAOYSA-N
MW189.14 g/mol
LogP2.30
Rot. Bonds1

About 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone

1-[2-(trifluoromethyl)-4-pyridinyl]ethanone (PubChem CID 53402068) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-4-pyridinyl]ethanone
PubChem CID53402068
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Name1-[2-(trifluoromethyl)-4-pyridinyl]ethanone
SMILESCC(=O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO/c1-5(13)6-2-3-12-7(4-6)8(9,10)11/h2-4H,1H3
InChIKeyBMONBFLXHMNABJ-UHFFFAOYSA-N
XLogP2.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone (CID 53402068) is 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone is CC(=O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone?
The InChIKey is BMONBFLXHMNABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO/c1-5(13)6-2-3-12-7(4-6)8(9,10)11/h2-4H,1H3.
What are the key properties of 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone?
1-[2-(trifluoromethyl)-4-pyridinyl]ethanone has a molecular weight of 189.14 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-4-pyridinyl]ethanone is sourced from PubChem (CID 53402068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).