N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide

C13H14F3N3O — CID 19688137

IUPACN-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide
SMILESC=CCc1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-3-4-8-5-7(2)9(11(20)19-12(17)18)6-10(8)13(14,15)16/h3,5-6H,1,4H2,2H3,(H4,17,18,19,20)
InChIKeyVWLHMCZKZNBUSU-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.16
Rot. Bonds3

About N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide

N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide (PubChem CID 19688137) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide
PubChem CID19688137
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide
SMILESC=CCc1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-3-4-8-5-7(2)9(11(20)19-12(17)18)6-10(8)13(14,15)16/h3,5-6H,1,4H2,2H3,(H4,17,18,19,20)
InChIKeyVWLHMCZKZNBUSU-UHFFFAOYSA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide (CID 19688137) is N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide is C=CCc1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide?
The InChIKey is VWLHMCZKZNBUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-3-4-8-5-7(2)9(11(20)19-12(17)18)6-10(8)13(14,15)16/h3,5-6H,1,4H2,2H3,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide has a molecular weight of 285.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-prop-2-enyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 19688137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).