4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate

C22H11F12N5O7 — CID 18925673

IUPAC4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C#N)cc1OC(F)(F)F.N#Cc1cc(OC(F)(F)F)c(C(=O)N=C(N)N)cc1OC(F)(F)F
InChIInChI=1S/C11H6F6N4O3.C11H5F6NO4/c12-10(13,14)23-6-2-5(8(22)21-9(19)20)7(1-4(6)3-18)24-11(15,16)17;1-20-9(19)6-3-7(21-10(12,13)14)5(4-18)2-8(6)22-11(15,16)17/h1-2H,(H4,19,20,21,22);2-3H,1H3
InChIKeySMVVBCZYCSYVJR-UHFFFAOYSA-N
MW685.33 g/mol
LogP4.91
Rot. Bonds6

About 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate

4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate (PubChem CID 18925673) has the molecular formula C22H11F12N5O7 and a molecular weight of 685.33 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
PubChem CID18925673
Molecular FormulaC22H11F12N5O7
Molecular Weight685.33 g/mol
Exact Mass685.05
IUPAC Name4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C#N)cc1OC(F)(F)F.N#Cc1cc(OC(F)(F)F)c(C(=O)N=C(N)N)cc1OC(F)(F)F
InChIInChI=1S/C11H6F6N4O3.C11H5F6NO4/c12-10(13,14)23-6-2-5(8(22)21-9(19)20)7(1-4(6)3-18)24-11(15,16)17;1-20-9(19)6-3-7(21-10(12,13)14)5(4-18)2-8(6)22-11(15,16)17/h1-2H,(H4,19,20,21,22);2-3H,1H3
InChIKeySMVVBCZYCSYVJR-UHFFFAOYSA-N
XLogP4.91
TPSA192.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.33
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
CID 18925670
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;hydrochloride
CID 162161062
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
CID 18925745
methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096940
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate (CID 18925673) is 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)c(C#N)cc1OC(F)(F)F.N#Cc1cc(OC(F)(F)F)c(C(=O)N=C(N)N)cc1OC(F)(F)F.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate?
The InChIKey is SMVVBCZYCSYVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N4O3.C11H5F6NO4/c12-10(13,14)23-6-2-5(8(22)21-9(19)20)7(1-4(6)3-18)24-11(15,16)17;1-20-9(19)6-3-7(21-10(12,13)14)5(4-18)2-8(6)22-11(15,16)17/h1-2H,(H4,19,20,21,22);2-3H,1H3.
What are the key properties of 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate?
4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate has a molecular weight of 685.33 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate is sourced from PubChem (CID 18925673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).