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

C12H8F4N6O — CID 169344237

IUPAC3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F4N6O/c1-23-7-2-8(12(14,15)16)10(13)9(3-7)18-5-6(4-17)11-19-21-22-20-11/h2-3,5,18H,1H3,(H,19,20,21,22)
InChIKeyMSAVAVSKJKQPBS-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.34
Rot. Bonds4

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

3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344237) has the molecular formula C12H8F4N6O and a molecular weight of 328.23 g/mol. Its IUPAC name is 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344237
Molecular FormulaC12H8F4N6O
Molecular Weight328.23 g/mol
Exact Mass328.07
IUPAC Name3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H8F4N6O/c1-23-7-2-8(12(14,15)16)10(13)9(3-7)18-5-6(4-17)11-19-21-22-20-11/h2-3,5,18H,1H3,(H,19,20,21,22)
InChIKeyMSAVAVSKJKQPBS-UHFFFAOYSA-N
XLogP2.34
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.34
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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Related Compounds

3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-[5-(difluoromethoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344628
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343402
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344997
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344237) is 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1cc(NC=C(C#N)c2nn[nH]n2)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is MSAVAVSKJKQPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N6O/c1-23-7-2-8(12(14,15)16)10(13)9(3-7)18-5-6(4-17)11-19-21-22-20-11/h2-3,5,18H,1H3,(H,19,20,21,22).
What are the key properties of 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 328.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).