(3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one

C12H9F3N2O — CID 10491132

IUPAC(3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one
SMILESCC1=CC2=N/C(=C/C(=O)C(F)(F)F)C=CN2C=C1
InChIInChI=1S/C12H9F3N2O/c1-8-2-4-17-5-3-9(16-11(17)6-8)7-10(18)12(13,14)15/h2-7H,1H3/b9-7+
InChIKeyKOPKWGHSBMQHTO-VQHVLOKHSA-N
MW254.21 g/mol
LogP2.70
Rot. Bonds1

About (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one

(3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one (PubChem CID 10491132) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one
PubChem CID10491132
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name(3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one
SMILESCC1=CC2=N/C(=C/C(=O)C(F)(F)F)C=CN2C=C1
InChIInChI=1S/C12H9F3N2O/c1-8-2-4-17-5-3-9(16-11(17)6-8)7-10(18)12(13,14)15/h2-7H,1H3/b9-7+
InChIKeyKOPKWGHSBMQHTO-VQHVLOKHSA-N
XLogP2.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.70
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 (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one (CID 10491132) is (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one is CC1=CC2=N/C(=C/C(=O)C(F)(F)F)C=CN2C=C1.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
The InChIKey is KOPKWGHSBMQHTO-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-8-2-4-17-5-3-9(16-11(17)6-8)7-10(18)12(13,14)15/h2-7H,1H3/b9-7+.
What are the key properties of (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one?
(3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one has a molecular weight of 254.21 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trifluoro-3-(8-methylpyrido[1,2-a]pyrimidin-2-ylidene)propan-2-one is sourced from PubChem (CID 10491132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).