3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H10F2N6O — CID 169343455

IUPAC3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OCC(F)F)c1nn[nH]n1
InChIInChI=1S/C12H10F2N6O/c13-11(14)7-21-10-4-2-1-3-9(10)16-6-8(5-15)12-17-19-20-18-12/h1-4,6,11,16H,7H2,(H,17,18,19,20)
InChIKeyNSRUVGSYINHFTN-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.82
Rot. Bonds6

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

3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343455) has the molecular formula C12H10F2N6O and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343455
Molecular FormulaC12H10F2N6O
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OCC(F)F)c1nn[nH]n1
InChIInChI=1S/C12H10F2N6O/c13-11(14)7-21-10-4-2-1-3-9(10)16-6-8(5-15)12-17-19-20-18-12/h1-4,6,11,16H,7H2,(H,17,18,19,20)
InChIKeyNSRUVGSYINHFTN-UHFFFAOYSA-N
XLogP1.82
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.82
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-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-[3-(difluoromethoxy)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346269
3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344934
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345691
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343307
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343455) is 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1OCC(F)F)c1nn[nH]n1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is NSRUVGSYINHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N6O/c13-11(14)7-21-10-4-2-1-3-9(10)16-6-8(5-15)12-17-19-20-18-12/h1-4,6,11,16H,7H2,(H,17,18,19,20).
What are the key properties of 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 292.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).