3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H6F3IN6O — CID 169342492

IUPAC3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(I)cc1OC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C11H6F3IN6O/c12-11(13,14)22-9-3-7(15)1-2-8(9)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21)
InChIKeyGURYCZHPPCFGQF-UHFFFAOYSA-N
MW422.11 g/mol
LogP2.68
Rot. Bonds4

About 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342492) has the molecular formula C11H6F3IN6O and a molecular weight of 422.11 g/mol. Its IUPAC name is 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342492
Molecular FormulaC11H6F3IN6O
Molecular Weight422.11 g/mol
Exact Mass421.96
IUPAC Name3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(I)cc1OC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C11H6F3IN6O/c12-11(13,14)22-9-3-7(15)1-2-8(9)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21)
InChIKeyGURYCZHPPCFGQF-UHFFFAOYSA-N
XLogP2.68
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.11
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342492) is 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(I)cc1OC(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is GURYCZHPPCFGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3IN6O/c12-11(13,14)22-9-3-7(15)1-2-8(9)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-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 422.11 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-2-(trifluoromethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).