(Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine

C12H14F3NO — CID 89259534

IUPAC(Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine
SMILES[H]/N=C/C/C=C\C1=C(C=C)COC(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO/c1-2-9-8-17-11(12(13,14)15)7-10(9)5-3-4-6-16/h2-3,5-6,11,16H,1,4,7-8H2/b5-3-,16-6+
InChIKeyMNGFXULKRBYDSF-GYXYAHPTSA-N
MW245.24 g/mol
LogP3.42
Rot. Bonds4

About (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine

(Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine (PubChem CID 89259534) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine.

Molecular Properties

Compound Name(Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine
PubChem CID89259534
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine
SMILES[H]/N=C/C/C=C\C1=C(C=C)COC(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO/c1-2-9-8-17-11(12(13,14)15)7-10(9)5-3-4-6-16/h2-3,5-6,11,16H,1,4,7-8H2/b5-3-,16-6+
InChIKeyMNGFXULKRBYDSF-GYXYAHPTSA-N
XLogP3.42
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine?
The IUPAC name of (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine (CID 89259534) is (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine.
What is the SMILES notation for (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine?
The canonical SMILES for (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine is [H]/N=C/C/C=C\C1=C(C=C)COC(C(F)(F)F)C1.
What is the InChIKey of (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine?
The InChIKey is MNGFXULKRBYDSF-GYXYAHPTSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-2-9-8-17-11(12(13,14)15)7-10(9)5-3-4-6-16/h2-3,5-6,11,16H,1,4,7-8H2/b5-3-,16-6+.
What are the key properties of (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine?
(Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine has a molecular weight of 245.24 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-ethenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-4-yl]but-3-en-1-imine is sourced from PubChem (CID 89259534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).