4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide

C10H9ClF3N3O2 — CID 18925745

IUPAC4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
SMILESCc1cc(Cl)c(OC(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H9ClF3N3O2/c1-4-2-6(11)7(19-10(12,13)14)3-5(4)8(18)17-9(15)16/h2-3H,1H3,(H4,15,16,17,18)
InChIKeyXWYCGKIHKFEADW-UHFFFAOYSA-N
MW295.65 g/mol
LogP1.96
Rot. Bonds2

About 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide

4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide (PubChem CID 18925745) has the molecular formula C10H9ClF3N3O2 and a molecular weight of 295.65 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
PubChem CID18925745
Molecular FormulaC10H9ClF3N3O2
Molecular Weight295.65 g/mol
Exact Mass295.03
IUPAC Name4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
SMILESCc1cc(Cl)c(OC(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H9ClF3N3O2/c1-4-2-6(11)7(19-10(12,13)14)3-5(4)8(18)17-9(15)16/h2-3H,1H3,(H4,15,16,17,18)
InChIKeyXWYCGKIHKFEADW-UHFFFAOYSA-N
XLogP1.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 51.96
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

4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
CID 162161062
2-amino-4-chloro-5-(trifluoromethoxy)benzamide
CID 119015619
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
CID 18925670
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891
4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
CID 18925673
1-[2-bromo-4-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171032832
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171009846
1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
CID 171009086
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide (CID 18925745) is 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide is Cc1cc(Cl)c(OC(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide?
The InChIKey is XWYCGKIHKFEADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O2/c1-4-2-6(11)7(19-10(12,13)14)3-5(4)8(18)17-9(15)16/h2-3H,1H3,(H4,15,16,17,18).
What are the key properties of 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide?
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide has a molecular weight of 295.65 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18925745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).