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

C17H10F4N6O — CID 169346973

IUPAC3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C17H10F4N6O/c18-11-1-3-12(4-2-11)28-13-5-6-15(14(7-13)17(19,20)21)23-9-10(8-22)16-24-26-27-25-16/h1-7,9,23H,(H,24,25,26,27)
InChIKeyONTCMLVOGJHSCX-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.13
Rot. Bonds5

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

3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346973) has the molecular formula C17H10F4N6O and a molecular weight of 390.30 g/mol. Its IUPAC name is 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346973
Molecular FormulaC17H10F4N6O
Molecular Weight390.30 g/mol
Exact Mass390.09
IUPAC Name3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C17H10F4N6O/c18-11-1-3-12(4-2-11)28-13-5-6-15(14(7-13)17(19,20)21)23-9-10(8-22)16-24-26-27-25-16/h1-7,9,23H,(H,24,25,26,27)
InChIKeyONTCMLVOGJHSCX-UHFFFAOYSA-N
XLogP4.13
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.13
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-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344237
3-[5-(difluoromethoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344628
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346310
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
4-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 169346309
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-[4-(1,3-dioxoisoindol-5-yl)oxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346442
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343139
3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346540

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346973) is 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ONTCMLVOGJHSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N6O/c18-11-1-3-12(4-2-11)28-13-5-6-15(14(7-13)17(19,20)21)23-9-10(8-22)16-24-26-27-25-16/h1-7,9,23H,(H,24,25,26,27).
What are the key properties of 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 390.30 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).