1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone

C15H14F2N2O — CID 123275988

IUPAC1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone
SMILESC=CC(F)(F)c1ncc(C2=CC=C(C(C)=O)CC2)cn1
InChIInChI=1S/C15H14F2N2O/c1-3-15(16,17)14-18-8-13(9-19-14)12-6-4-11(5-7-12)10(2)20/h3-4,6,8-9H,1,5,7H2,2H3
InChIKeySUPUSYIMTBSLAK-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.45
Rot. Bonds4

About 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone

1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 123275988) has the molecular formula C15H14F2N2O and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID123275988
Molecular FormulaC15H14F2N2O
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone
SMILESC=CC(F)(F)c1ncc(C2=CC=C(C(C)=O)CC2)cn1
InChIInChI=1S/C15H14F2N2O/c1-3-15(16,17)14-18-8-13(9-19-14)12-6-4-11(5-7-12)10(2)20/h3-4,6,8-9H,1,5,7H2,2H3
InChIKeySUPUSYIMTBSLAK-UHFFFAOYSA-N
XLogP3.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone (CID 123275988) is 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone is C=CC(F)(F)c1ncc(C2=CC=C(C(C)=O)CC2)cn1.
What is the InChIKey of 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is SUPUSYIMTBSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O/c1-3-15(16,17)14-18-8-13(9-19-14)12-6-4-11(5-7-12)10(2)20/h3-4,6,8-9H,1,5,7H2,2H3.
What are the key properties of 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone?
1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 276.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,1-difluoroprop-2-enyl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 123275988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).