3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H8F2N6O — CID 169342228

IUPAC3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OC(F)F)c1nn[nH]n1
InChIInChI=1S/C11H8F2N6O/c12-11(13)20-9-4-2-1-3-8(9)15-6-7(5-14)10-16-18-19-17-10/h1-4,6,11,15H,(H,16,17,18,19)
InChIKeySYUQDIWPLLMVID-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.78
Rot. Bonds5

About 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342228) has the molecular formula C11H8F2N6O and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342228
Molecular FormulaC11H8F2N6O
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OC(F)F)c1nn[nH]n1
InChIInChI=1S/C11H8F2N6O/c12-11(13)20-9-4-2-1-3-8(9)15-6-7(5-14)10-16-18-19-17-10/h1-4,6,11,15H,(H,16,17,18,19)
InChIKeySYUQDIWPLLMVID-UHFFFAOYSA-N
XLogP1.78
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342228) is 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1OC(F)F)c1nn[nH]n1.
What is the InChIKey of 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is SYUQDIWPLLMVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N6O/c12-11(13)20-9-4-2-1-3-8(9)15-6-7(5-14)10-16-18-19-17-10/h1-4,6,11,15H,(H,16,17,18,19).
What are the key properties of 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 278.22 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).