6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran

C12H16F2O — CID 89247373

IUPAC6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran
SMILESC=C(C)/C(F)=C\C1=C(CF)OCC(C)C1
InChIInChI=1S/C12H16F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h5,9H,1,4,6-7H2,2-3H3/b11-5+
InChIKeyKMBQRFPHHVJVPZ-VZUCSPMQSA-N
MW214.25 g/mol
LogP3.70
Rot. Bonds3

About 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran

6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran (PubChem CID 89247373) has the molecular formula C12H16F2O and a molecular weight of 214.25 g/mol. Its IUPAC name is 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran
PubChem CID89247373
Molecular FormulaC12H16F2O
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran
SMILESC=C(C)/C(F)=C\C1=C(CF)OCC(C)C1
InChIInChI=1S/C12H16F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h5,9H,1,4,6-7H2,2-3H3/b11-5+
InChIKeyKMBQRFPHHVJVPZ-VZUCSPMQSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran?
The IUPAC name of 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran (CID 89247373) is 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran is C=C(C)/C(F)=C\C1=C(CF)OCC(C)C1.
What is the InChIKey of 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran?
The InChIKey is KMBQRFPHHVJVPZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H16F2O/c1-8(2)11(14)5-10-4-9(3)7-15-12(10)6-13/h5,9H,1,4,6-7H2,2-3H3/b11-5+.
What are the key properties of 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran?
6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran has a molecular weight of 214.25 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3-methyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 89247373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).