1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate

C14H17F2NO — CID 145238377

IUPAC1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate
SMILESCC=C(O/C(=N/C)C(F)F)c1ccc(CC)cc1
InChIInChI=1S/C14H17F2NO/c1-4-10-6-8-11(9-7-10)12(5-2)18-14(17-3)13(15)16/h5-9,13H,4H2,1-3H3/b12-5?,17-14+
InChIKeyVSYZXWGATZWHER-BXXAZXLESA-N
MW253.29 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate

1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate (PubChem CID 145238377) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate.

Molecular Properties

Compound Name1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate
PubChem CID145238377
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate
SMILESCC=C(O/C(=N/C)C(F)F)c1ccc(CC)cc1
InChIInChI=1S/C14H17F2NO/c1-4-10-6-8-11(9-7-10)12(5-2)18-14(17-3)13(15)16/h5-9,13H,4H2,1-3H3/b12-5?,17-14+
InChIKeyVSYZXWGATZWHER-BXXAZXLESA-N
XLogP3.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate?
The IUPAC name of 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate (CID 145238377) is 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate.
What is the SMILES notation for 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate?
The canonical SMILES for 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate is CC=C(O/C(=N/C)C(F)F)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate?
The InChIKey is VSYZXWGATZWHER-BXXAZXLESA-N. The full InChI is InChI=1S/C14H17F2NO/c1-4-10-6-8-11(9-7-10)12(5-2)18-14(17-3)13(15)16/h5-9,13H,4H2,1-3H3/b12-5?,17-14+.
What are the key properties of 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate?
1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate has a molecular weight of 253.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)prop-1-enyl 2,2-difluoro-N-methylethanimidate is sourced from PubChem (CID 145238377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).