1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one

C16H14F3NO2 — CID 130319525

IUPAC1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(OCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c1-2-13(21)12-8-9-14(20-15(12)16(17,18)19)22-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyORMHROCOJAIJID-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.27
Rot. Bonds5

About 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one

1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 130319525) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID130319525
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(OCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c1-2-13(21)12-8-9-14(20-15(12)16(17,18)19)22-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyORMHROCOJAIJID-UHFFFAOYSA-N
XLogP4.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 130319525) is 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one is CCC(=O)c1ccc(OCc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is ORMHROCOJAIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-13(21)12-8-9-14(20-15(12)16(17,18)19)22-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one?
1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 309.29 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-phenylmethoxy-2-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 130319525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).