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

C11H6F4N6O — CID 169342660

IUPAC3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)ccc1OC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C11H6F4N6O/c12-7-1-2-9(22-11(13,14)15)8(3-7)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21)
InChIKeySNMYZRSLVYZNNR-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.21
Rot. Bonds4

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

3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342660) has the molecular formula C11H6F4N6O and a molecular weight of 314.20 g/mol. Its IUPAC name is 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342660
Molecular FormulaC11H6F4N6O
Molecular Weight314.20 g/mol
Exact Mass314.05
IUPAC Name3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)ccc1OC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C11H6F4N6O/c12-7-1-2-9(22-11(13,14)15)8(3-7)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21)
InChIKeySNMYZRSLVYZNNR-UHFFFAOYSA-N
XLogP2.21
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.21
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-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342660) is 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)ccc1OC(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is SNMYZRSLVYZNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N6O/c12-7-1-2-9(22-11(13,14)15)8(3-7)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21).
What are the key properties of 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 314.20 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).