(E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine

C19H25F2N — CID 90433653

IUPAC(E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine
SMILESC=C/N=C(\C=C(/C)C(C)(C)C)c1cc(C(C)(F)F)ccc1C
InChIInChI=1S/C19H25F2N/c1-8-22-17(11-14(3)18(4,5)6)16-12-15(19(7,20)21)10-9-13(16)2/h8-12H,1H2,2-7H3/b14-11+,22-17+
InChIKeyKEAXBPWPOHRYLM-LOAFYOGGSA-N
MW305.41 g/mol
LogP6.03
Rot. Bonds4

About (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine

(E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine (PubChem CID 90433653) has the molecular formula C19H25F2N and a molecular weight of 305.41 g/mol. Its IUPAC name is (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine
PubChem CID90433653
Molecular FormulaC19H25F2N
Molecular Weight305.41 g/mol
Exact Mass305.20
IUPAC Name(E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine
SMILESC=C/N=C(\C=C(/C)C(C)(C)C)c1cc(C(C)(F)F)ccc1C
InChIInChI=1S/C19H25F2N/c1-8-22-17(11-14(3)18(4,5)6)16-12-15(19(7,20)21)10-9-13(16)2/h8-12H,1H2,2-7H3/b14-11+,22-17+
InChIKeyKEAXBPWPOHRYLM-LOAFYOGGSA-N
XLogP6.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine?
The IUPAC name of (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine (CID 90433653) is (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine.
What is the SMILES notation for (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine?
The canonical SMILES for (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine is C=C/N=C(\C=C(/C)C(C)(C)C)c1cc(C(C)(F)F)ccc1C.
What is the InChIKey of (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine?
The InChIKey is KEAXBPWPOHRYLM-LOAFYOGGSA-N. The full InChI is InChI=1S/C19H25F2N/c1-8-22-17(11-14(3)18(4,5)6)16-12-15(19(7,20)21)10-9-13(16)2/h8-12H,1H2,2-7H3/b14-11+,22-17+.
What are the key properties of (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine?
(E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine has a molecular weight of 305.41 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(1,1-difluoroethyl)-2-methylphenyl]-N-ethenyl-3,4,4-trimethylpent-2-en-1-imine is sourced from PubChem (CID 90433653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).