2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride

C10H10Cl2F3N3O — CID 22446891

IUPAC2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl.Cl
InChIInChI=1S/C10H9ClF3N3O.ClH/c1-4-2-5(10(12,13)14)3-6(7(4)11)8(18)17-9(15)16;/h2-3H,1H3,(H4,15,16,17,18);1H
InChIKeyJECCCYHYVJVZDD-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.50
Rot. Bonds1

About 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride

2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 22446891) has the molecular formula C10H10Cl2F3N3O and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID22446891
Molecular FormulaC10H10Cl2F3N3O
Molecular Weight316.11 g/mol
Exact Mass315.02
IUPAC Name2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCc1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl.Cl
InChIInChI=1S/C10H9ClF3N3O.ClH/c1-4-2-5(10(12,13)14)3-6(7(4)11)8(18)17-9(15)16;/h2-3H,1H3,(H4,15,16,17,18);1H
InChIKeyJECCCYHYVJVZDD-UHFFFAOYSA-N
XLogP2.50
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.50
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'}

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Related Compounds

N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
CID 18925745
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10853398
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883
3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide
CID 146033793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride (CID 22446891) is 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride is Cc1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl.Cl.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is JECCCYHYVJVZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O.ClH/c1-4-2-5(10(12,13)14)3-6(7(4)11)8(18)17-9(15)16;/h2-3H,1H3,(H4,15,16,17,18);1H.
What are the key properties of 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 316.11 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 22446891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).