2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one

C9H8F3NO — CID 70968801

IUPAC2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one
SMILESCC(C)C(=O)c1c(F)cnc(F)c1F
InChIInChI=1S/C9H8F3NO/c1-4(2)8(14)6-5(10)3-13-9(12)7(6)11/h3-4H,1-2H3
InChIKeyKUWOGTVEBNJQJB-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.34
Rot. Bonds2

About 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one

2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one (PubChem CID 70968801) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one
PubChem CID70968801
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one
SMILESCC(C)C(=O)c1c(F)cnc(F)c1F
InChIInChI=1S/C9H8F3NO/c1-4(2)8(14)6-5(10)3-13-9(12)7(6)11/h3-4H,1-2H3
InChIKeyKUWOGTVEBNJQJB-UHFFFAOYSA-N
XLogP2.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.34
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 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one?
The IUPAC name of 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one (CID 70968801) is 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one?
The canonical SMILES for 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one is CC(C)C(=O)c1c(F)cnc(F)c1F.
What is the InChIKey of 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one?
The InChIKey is KUWOGTVEBNJQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO/c1-4(2)8(14)6-5(10)3-13-9(12)7(6)11/h3-4H,1-2H3.
What are the key properties of 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one?
2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one has a molecular weight of 203.16 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,3,5-trifluoro-4-pyridinyl)propan-1-one is sourced from PubChem (CID 70968801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).