[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate

C13H9F3N2O2S — CID 19324303

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESN/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)9-4-1-3-8(7-9)12(19)20-18-11(17)10-5-2-6-21-10/h1-7H,(H2,17,18)
InChIKeyCTDBWDOEUJYJQI-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.24
Rot. Bonds3

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 19324303) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID19324303
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESN/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C13H9F3N2O2S/c14-13(15,16)9-4-1-3-8(7-9)12(19)20-18-11(17)10-5-2-6-21-10/h1-7H,(H2,17,18)
InChIKeyCTDBWDOEUJYJQI-UHFFFAOYSA-N
XLogP3.24
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
N'-[3-(trifluoromethyl)benzoyl]thiophene-2-carbohydrazide
CID 7979324
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
CID 19324279
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 19324251
[[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 2808357
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2781950
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
bromo 3-(trifluoromethyl)benzoate
CID 121344380
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate (CID 19324303) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is CTDBWDOEUJYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c14-13(15,16)9-4-1-3-8(7-9)12(19)20-18-11(17)10-5-2-6-21-10/h1-7H,(H2,17,18).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 314.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 19324303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).