[2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate

C14H17F2N3O — CID 144784439

IUPAC[2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate
SMILES[H]/N=C/C=C(C)\C(=N/[H])OCc1c(NC)cccc1C(F)F
InChIInChI=1S/C14H17F2N3O/c1-9(6-7-17)14(18)20-8-11-10(13(15)16)4-3-5-12(11)19-2/h3-7,13,17-19H,8H2,1-2H3/b9-6-,17-7+,18-14+
InChIKeyVJKISLKGRWFYRX-DZYGOXKHSA-N
MW281.31 g/mol
LogP3.76
Rot. Bonds6

About [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate

[2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate (PubChem CID 144784439) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate.

Molecular Properties

Compound Name[2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate
PubChem CID144784439
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate
SMILES[H]/N=C/C=C(C)\C(=N/[H])OCc1c(NC)cccc1C(F)F
InChIInChI=1S/C14H17F2N3O/c1-9(6-7-17)14(18)20-8-11-10(13(15)16)4-3-5-12(11)19-2/h3-7,13,17-19H,8H2,1-2H3/b9-6-,17-7+,18-14+
InChIKeyVJKISLKGRWFYRX-DZYGOXKHSA-N
XLogP3.76
TPSA68.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate?
The IUPAC name of [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate (CID 144784439) is [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate.
What is the SMILES notation for [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate?
The canonical SMILES for [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate is [H]/N=C/C=C(C)\C(=N/[H])OCc1c(NC)cccc1C(F)F.
What is the InChIKey of [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate?
The InChIKey is VJKISLKGRWFYRX-DZYGOXKHSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-9(6-7-17)14(18)20-8-11-10(13(15)16)4-3-5-12(11)19-2/h3-7,13,17-19H,8H2,1-2H3/b9-6-,17-7+,18-14+.
What are the key properties of [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate?
[2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate has a molecular weight of 281.31 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-6-(methylamino)phenyl]methyl (Z)-4-imino-2-methylbut-2-enimidate is sourced from PubChem (CID 144784439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).