3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H12F3NO2 — CID 118562121

IUPAC3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccncc1C=CC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2/c1-22-15-8-9-20-10-11(15)6-7-14(21)12-4-2-3-5-13(12)16(17,18)19/h2-10H,1H3
InChIKeyVHHFBTOYBKGFCG-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.01
Rot. Bonds4

About 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 118562121) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID118562121
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccncc1C=CC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2/c1-22-15-8-9-20-10-11(15)6-7-14(21)12-4-2-3-5-13(12)16(17,18)19/h2-10H,1H3
InChIKeyVHHFBTOYBKGFCG-UHFFFAOYSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 118562121) is 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccncc1C=CC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VHHFBTOYBKGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-22-15-8-9-20-10-11(15)6-7-14(21)12-4-2-3-5-13(12)16(17,18)19/h2-10H,1H3.
What are the key properties of 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 307.27 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).