N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate

C22H23F6N3O5 — CID 18925655

IUPACN-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
SMILESCCc1ccc(OC(F)(F)F)cc1C(=O)N=C(N)N.CCc1ccc(OC(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C11H12F3N3O2.C11H11F3O3/c1-2-6-3-4-7(19-11(12,13)14)5-8(6)9(18)17-10(15)16;1-3-7-4-5-8(17-11(12,13)14)6-9(7)10(15)16-2/h3-5H,2H2,1H3,(H4,15,16,17,18);4-6H,3H2,1-2H3
InChIKeyXNQBNFBLFJLMRW-UHFFFAOYSA-N
MW523.43 g/mol
LogP4.50
Rot. Bonds6

About N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate

N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate (PubChem CID 18925655) has the molecular formula C22H23F6N3O5 and a molecular weight of 523.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
PubChem CID18925655
Molecular FormulaC22H23F6N3O5
Molecular Weight523.43 g/mol
Exact Mass523.15
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
SMILESCCc1ccc(OC(F)(F)F)cc1C(=O)N=C(N)N.CCc1ccc(OC(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C11H12F3N3O2.C11H11F3O3/c1-2-6-3-4-7(19-11(12,13)14)5-8(6)9(18)17-10(15)16;1-3-7-4-5-8(17-11(12,13)14)6-9(7)10(15)16-2/h3-5H,2H2,1H3,(H4,15,16,17,18);4-6H,3H2,1-2H3
InChIKeyXNQBNFBLFJLMRW-UHFFFAOYSA-N
XLogP4.50
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
2-ethyl-4-(trifluoromethoxy)benzamide
CID 141054178
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
CID 18925670
4-cyano-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-cyano-2,5-bis(trifluoromethoxy)benzoate
CID 18925673
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate (CID 18925655) is N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate is CCc1ccc(OC(F)(F)F)cc1C(=O)N=C(N)N.CCc1ccc(OC(F)(F)F)cc1C(=O)OC.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate?
The InChIKey is XNQBNFBLFJLMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2.C11H11F3O3/c1-2-6-3-4-7(19-11(12,13)14)5-8(6)9(18)17-10(15)16;1-3-7-4-5-8(17-11(12,13)14)6-9(7)10(15)16-2/h3-5H,2H2,1H3,(H4,15,16,17,18);4-6H,3H2,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate?
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate has a molecular weight of 523.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 18925655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).