[2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate

C15H20F2N2O — CID 134547923

IUPAC[2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate
SMILESC/C=C(C)\C(=N/CC)OCc1c(N)cccc1C(F)F
InChIInChI=1S/C15H20F2N2O/c1-4-10(3)15(19-5-2)20-9-12-11(14(16)17)7-6-8-13(12)18/h4,6-8,14H,5,9,18H2,1-3H3/b10-4-,19-15+
InChIKeyGHKRHRVYONJHAG-USKJMMPSSA-N
MW282.33 g/mol
LogP4.11
Rot. Bonds5

About [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate

[2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate (PubChem CID 134547923) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate.

Molecular Properties

Compound Name[2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate
PubChem CID134547923
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name[2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate
SMILESC/C=C(C)\C(=N/CC)OCc1c(N)cccc1C(F)F
InChIInChI=1S/C15H20F2N2O/c1-4-10(3)15(19-5-2)20-9-12-11(14(16)17)7-6-8-13(12)18/h4,6-8,14H,5,9,18H2,1-3H3/b10-4-,19-15+
InChIKeyGHKRHRVYONJHAG-USKJMMPSSA-N
XLogP4.11
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate?
The IUPAC name of [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate (CID 134547923) is [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate.
What is the SMILES notation for [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate?
The canonical SMILES for [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate is C/C=C(C)\C(=N/CC)OCc1c(N)cccc1C(F)F.
What is the InChIKey of [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate?
The InChIKey is GHKRHRVYONJHAG-USKJMMPSSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-4-10(3)15(19-5-2)20-9-12-11(14(16)17)7-6-8-13(12)18/h4,6-8,14H,5,9,18H2,1-3H3/b10-4-,19-15+.
What are the key properties of [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate?
[2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate has a molecular weight of 282.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-(difluoromethyl)phenyl]methyl (Z)-N-ethyl-2-methylbut-2-enimidate is sourced from PubChem (CID 134547923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).