[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate

C11H7ClF6N2O2 — CID 6165270

IUPAC[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
SMILESN/C(CCl)=N\OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF6N2O2/c12-4-8(19)20-22-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20)
InChIKeyDLYWEXYHFHDOLV-UHFFFAOYSA-N
MW348.63 g/mol
LogP3.39
Rot. Bonds3

About [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate

[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 6165270) has the molecular formula C11H7ClF6N2O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
PubChem CID6165270
Molecular FormulaC11H7ClF6N2O2
Molecular Weight348.63 g/mol
Exact Mass348.01
IUPAC Name[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
SMILESN/C(CCl)=N\OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7ClF6N2O2/c12-4-8(19)20-22-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20)
InChIKeyDLYWEXYHFHDOLV-UHFFFAOYSA-N
XLogP3.39
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
CID 148775969
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
CID 2740097
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
CID 99942324
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate (CID 6165270) is [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate is N/C(CCl)=N\OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is DLYWEXYHFHDOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N2O2/c12-4-8(19)20-22-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20).
What are the key properties of [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 348.63 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 6165270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).