1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one

C9H7F4NO — CID 161227421

IUPAC1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccnc(C(F)(F)F)c1F
InChIInChI=1S/C9H7F4NO/c1-2-6(15)5-3-4-14-8(7(5)10)9(11,12)13/h3-4H,2H2,1H3
InChIKeyUYHRLDAYHDTCLT-UHFFFAOYSA-N
MW221.15 g/mol
LogP2.83
Rot. Bonds2

About 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one

1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one (PubChem CID 161227421) has the molecular formula C9H7F4NO and a molecular weight of 221.15 g/mol. Its IUPAC name is 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one
PubChem CID161227421
Molecular FormulaC9H7F4NO
Molecular Weight221.15 g/mol
Exact Mass221.05
IUPAC Name1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccnc(C(F)(F)F)c1F
InChIInChI=1S/C9H7F4NO/c1-2-6(15)5-3-4-14-8(7(5)10)9(11,12)13/h3-4H,2H2,1H3
InChIKeyUYHRLDAYHDTCLT-UHFFFAOYSA-N
XLogP2.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one (CID 161227421) is 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one is CCC(=O)c1ccnc(C(F)(F)F)c1F.
What is the InChIKey of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one?
The InChIKey is UYHRLDAYHDTCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO/c1-2-6(15)5-3-4-14-8(7(5)10)9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one?
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one has a molecular weight of 221.15 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]propan-1-one is sourced from PubChem (CID 161227421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).