(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one

C16H12F3NO2 — CID 118567560

IUPAC(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ncccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2/c1-22-15-7-3-2-5-11(15)14(21)9-8-13-12(16(17,18)19)6-4-10-20-13/h2-10H,1H3/b9-8+
InChIKeyMKLBNEGMGKQFIB-CMDGGOBGSA-N
MW307.27 g/mol
LogP4.01
Rot. Bonds4

About (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one

(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 118567560) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
PubChem CID118567560
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ncccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2/c1-22-15-7-3-2-5-11(15)14(21)9-8-13-12(16(17,18)19)6-4-10-20-13/h2-10H,1H3/b9-8+
InChIKeyMKLBNEGMGKQFIB-CMDGGOBGSA-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 (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one (CID 118567560) is (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one is COc1ccccc1C(=O)/C=C/c1ncccc1C(F)(F)F.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is MKLBNEGMGKQFIB-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-22-15-7-3-2-5-11(15)14(21)9-8-13-12(16(17,18)19)6-4-10-20-13/h2-10H,1H3/b9-8+.
What are the key properties of (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
(E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]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 (E)-1-(2-methoxyphenyl)-3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118567560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).