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

C11H5F4IN6 — CID 169344997

IUPAC3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(C(F)(F)F)cc(F)c1I)c1nn[nH]n1
InChIInChI=1S/C11H5F4IN6/c12-7-1-6(11(13,14)15)2-8(9(7)16)18-4-5(3-17)10-19-21-22-20-10/h1-2,4,18H,(H,19,20,21,22)
InChIKeyTYHSDHPOZHVDKV-UHFFFAOYSA-N
MW424.10 g/mol
LogP2.94
Rot. Bonds3

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

3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344997) has the molecular formula C11H5F4IN6 and a molecular weight of 424.10 g/mol. Its IUPAC name is 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344997
Molecular FormulaC11H5F4IN6
Molecular Weight424.10 g/mol
Exact Mass423.96
IUPAC Name3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(C(F)(F)F)cc(F)c1I)c1nn[nH]n1
InChIInChI=1S/C11H5F4IN6/c12-7-1-6(11(13,14)15)2-8(9(7)16)18-4-5(3-17)10-19-21-22-20-10/h1-2,4,18H,(H,19,20,21,22)
InChIKeyTYHSDHPOZHVDKV-UHFFFAOYSA-N
XLogP2.94
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.10
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344997) is 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(C(F)(F)F)cc(F)c1I)c1nn[nH]n1.
What is the InChIKey of 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is TYHSDHPOZHVDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4IN6/c12-7-1-6(11(13,14)15)2-8(9(7)16)18-4-5(3-17)10-19-21-22-20-10/h1-2,4,18H,(H,19,20,21,22).
What are the key properties of 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 424.10 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).