4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide

C11H9F3N4O — CID 18925711

IUPAC4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C#N)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H9F3N4O/c1-5-2-6(4-15)8(11(12,13)14)3-7(5)9(19)18-10(16)17/h2-3H,1H3,(H4,16,17,18,19)
InChIKeyISKVIPAOWMEZGY-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.30
Rot. Bonds1

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

4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 18925711) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID18925711
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C#N)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H9F3N4O/c1-5-2-6(4-15)8(11(12,13)14)3-7(5)9(19)18-10(16)17/h2-3H,1H3,(H4,16,17,18,19)
InChIKeyISKVIPAOWMEZGY-UHFFFAOYSA-N
XLogP1.30
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158286251
4-methyl-5-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170995745
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
CID 18925751
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide (CID 18925711) is 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C#N)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is ISKVIPAOWMEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-5-2-6(4-15)8(11(12,13)14)3-7(5)9(19)18-10(16)17/h2-3H,1H3,(H4,16,17,18,19).
What are the key properties of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 270.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18925711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).