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

C10H9ClF3N3O — CID 15383122

IUPAC2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(Cl)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O/c1-4-2-7(11)5(8(18)17-9(15)16)3-6(4)10(12,13)14/h2-3H,1H3,(H4,15,16,17,18)
InChIKeyDDTHWXHRLNGNBQ-UHFFFAOYSA-N
MW279.65 g/mol
LogP2.08
Rot. Bonds1

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

2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide (PubChem CID 15383122) has the molecular formula C10H9ClF3N3O and a molecular weight of 279.65 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide
PubChem CID15383122
Molecular FormulaC10H9ClF3N3O
Molecular Weight279.65 g/mol
Exact Mass279.04
IUPAC Name2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(Cl)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O/c1-4-2-7(11)5(8(18)17-9(15)16)3-6(4)10(12,13)14/h2-3H,1H3,(H4,15,16,17,18)
InChIKeyDDTHWXHRLNGNBQ-UHFFFAOYSA-N
XLogP2.08
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide (CID 15383122) is 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide is Cc1cc(Cl)c(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is DDTHWXHRLNGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O/c1-4-2-7(11)5(8(18)17-9(15)16)3-6(4)10(12,13)14/h2-3H,1H3,(H4,15,16,17,18).
What are the key properties of 2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide?
2-chloro-N-(diaminomethylidene)-4-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 279.65 g/mol, XLogP of 2.08, 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)-4-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15383122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).