3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide

C13H11F3N2O2S — CID 1482511

IUPAC3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide
SMILESNNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(6-9)7-20-10-4-5-21-11(10)12(19)18-17/h1-6H,7,17H2,(H,18,19)
InChIKeyQCZYAFUFZRQIOK-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.95
Rot. Bonds4

About 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide

3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide (PubChem CID 1482511) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide
PubChem CID1482511
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide
SMILESNNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(6-9)7-20-10-4-5-21-11(10)12(19)18-17/h1-6H,7,17H2,(H,18,19)
InChIKeyQCZYAFUFZRQIOK-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide (CID 1482511) is 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide is NNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide?
The InChIKey is QCZYAFUFZRQIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-2-8(6-9)7-20-10-4-5-21-11(10)12(19)18-17/h1-6H,7,17H2,(H,18,19).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide?
3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide has a molecular weight of 316.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbohydrazide is sourced from PubChem (CID 1482511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).