2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile

C11H4F6N6 — CID 169343975

IUPAC2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(C(F)(F)F)c(F)c1F)c1nn[nH]n1
InChIInChI=1S/C11H4F6N6/c12-5-1-6(8(13)9(14)7(5)11(15,16)17)19-3-4(2-18)10-20-22-23-21-10/h1,3,19H,(H,20,21,22,23)
InChIKeyFHHYJMSIMNHJHE-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.61
Rot. Bonds3

About 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile

2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 169343975) has the molecular formula C11H4F6N6 and a molecular weight of 334.18 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID169343975
Molecular FormulaC11H4F6N6
Molecular Weight334.18 g/mol
Exact Mass334.04
IUPAC Name2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(C(F)(F)F)c(F)c1F)c1nn[nH]n1
InChIInChI=1S/C11H4F6N6/c12-5-1-6(8(13)9(14)7(5)11(15,16)17)19-3-4(2-18)10-20-22-23-21-10/h1,3,19H,(H,20,21,22,23)
InChIKeyFHHYJMSIMNHJHE-UHFFFAOYSA-N
XLogP2.61
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile (CID 169343975) is 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC(=CNc1cc(F)c(C(F)(F)F)c(F)c1F)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is FHHYJMSIMNHJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6N6/c12-5-1-6(8(13)9(14)7(5)11(15,16)17)19-3-4(2-18)10-20-22-23-21-10/h1,3,19H,(H,20,21,22,23).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 334.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 169343975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).