4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate

C20H11Cl2F12N3O3 — CID 18925618

IUPAC4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F.NC(N)=NC(=O)c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF6N3O.C10H5ClF6O2/c11-6-2-4(9(12,13)14)3(7(21)20-8(18)19)1-5(6)10(15,16)17;1-19-8(18)4-2-6(10(15,16)17)7(11)3-5(4)9(12,13)14/h1-2H,(H4,18,19,20,21);2-3H,1H3
InChIKeyOADNYVGEAJLSLG-UHFFFAOYSA-N
MW640.21 g/mol
LogP6.96
Rot. Bonds2

About 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate

4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate (PubChem CID 18925618) has the molecular formula C20H11Cl2F12N3O3 and a molecular weight of 640.21 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate
PubChem CID18925618
Molecular FormulaC20H11Cl2F12N3O3
Molecular Weight640.21 g/mol
Exact Mass639.00
IUPAC Name4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F.NC(N)=NC(=O)c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF6N3O.C10H5ClF6O2/c11-6-2-4(9(12,13)14)3(7(21)20-8(18)19)1-5(6)10(15,16)17;1-19-8(18)4-2-6(10(15,16)17)7(11)3-5(4)9(12,13)14/h1-2H,(H4,18,19,20,21);2-3H,1H3
InChIKeyOADNYVGEAJLSLG-UHFFFAOYSA-N
XLogP6.96
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.21
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate (CID 18925618) is 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F.NC(N)=NC(=O)c1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate?
The InChIKey is OADNYVGEAJLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6N3O.C10H5ClF6O2/c11-6-2-4(9(12,13)14)3(7(21)20-8(18)19)1-5(6)10(15,16)17;1-19-8(18)4-2-6(10(15,16)17)7(11)3-5(4)9(12,13)14/h1-2H,(H4,18,19,20,21);2-3H,1H3.
What are the key properties of 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate?
4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate has a molecular weight of 640.21 g/mol, XLogP of 6.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 18925618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).