3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H8F2N6O — CID 169343895

IUPAC3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1c(NC=C(C#N)c2nn[nH]n2)ccc(F)c1F
InChIInChI=1S/C11H8F2N6O/c1-20-10-8(3-2-7(12)9(10)13)15-5-6(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,16,17,18,19)
InChIKeyPGTNILURYYGHAN-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.46
Rot. Bonds4

About 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343895) has the molecular formula C11H8F2N6O and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343895
Molecular FormulaC11H8F2N6O
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1c(NC=C(C#N)c2nn[nH]n2)ccc(F)c1F
InChIInChI=1S/C11H8F2N6O/c1-20-10-8(3-2-7(12)9(10)13)15-5-6(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,16,17,18,19)
InChIKeyPGTNILURYYGHAN-UHFFFAOYSA-N
XLogP1.46
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.46
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
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346792
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344237
3-[2,3-difluoro-4-(2-trimethylsilylethynyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346111
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346310
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
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-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343895) is 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1c(NC=C(C#N)c2nn[nH]n2)ccc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is PGTNILURYYGHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N6O/c1-20-10-8(3-2-7(12)9(10)13)15-5-6(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,16,17,18,19).
What are the key properties of 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 278.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).