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

C15H14F2N6Si — CID 169346111

IUPAC3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESC[Si](C)(C)C#Cc1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1F
InChIInChI=1S/C15H14F2N6Si/c1-24(2,3)7-6-10-4-5-12(14(17)13(10)16)19-9-11(8-18)15-20-22-23-21-15/h4-5,9,19H,1-3H3,(H,20,21,22,23)
InChIKeyFOYIXGQZYVLJDS-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.68
Rot. Bonds3

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

3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346111) has the molecular formula C15H14F2N6Si and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346111
Molecular FormulaC15H14F2N6Si
Molecular Weight344.40 g/mol
Exact Mass344.10
IUPAC Name3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESC[Si](C)(C)C#Cc1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1F
InChIInChI=1S/C15H14F2N6Si/c1-24(2,3)7-6-10-4-5-12(14(17)13(10)16)19-9-11(8-18)15-20-22-23-21-15/h4-5,9,19H,1-3H3,(H,20,21,22,23)
InChIKeyFOYIXGQZYVLJDS-UHFFFAOYSA-N
XLogP2.68
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
3-[3-(difluoromethoxy)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346269
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169346761
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346111) is 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is C[Si](C)(C)C#Cc1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1F.
What is the InChIKey of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FOYIXGQZYVLJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N6Si/c1-24(2,3)7-6-10-4-5-12(14(17)13(10)16)19-9-11(8-18)15-20-22-23-21-15/h4-5,9,19H,1-3H3,(H,20,21,22,23).
What are the key properties of 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 344.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).