4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

C10H10F3NO — CID 12035528

IUPAC4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(=O)CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C10H10F3NO/c1-7(15)2-4-9-5-3-8(6-14-9)10(11,12)13/h3,5-6H,2,4H2,1H3
InChIKeyDMSNRVFRUDJSBN-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.62
Rot. Bonds3

About 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 12035528) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID12035528
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(=O)CCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C10H10F3NO/c1-7(15)2-4-9-5-3-8(6-14-9)10(11,12)13/h3,5-6H,2,4H2,1H3
InChIKeyDMSNRVFRUDJSBN-UHFFFAOYSA-N
XLogP2.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 12035528) is 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is CC(=O)CCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is DMSNRVFRUDJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-7(15)2-4-9-5-3-8(6-14-9)10(11,12)13/h3,5-6H,2,4H2,1H3.
What are the key properties of 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 217.19 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 12035528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).