5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile

C26H15F7N4O2 — CID 158076502

IUPAC5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(F)cn1.N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F3N2O.C7H5F3O.C6H3FN2/c14-13(15,16)9-1-4-11(5-2-9)19-12-6-3-10(7-17)18-8-12;8-7(9,10)5-1-3-6(11)4-2-5;7-5-1-2-6(3-8)9-4-5/h1-6,8H;1-4,11H;1-2,4H
InChIKeyFMKZHEUERXSWJA-UHFFFAOYSA-N
MW548.42 g/mol
LogP7.27
Rot. Bonds2

About 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile

5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile (PubChem CID 158076502) has the molecular formula C26H15F7N4O2 and a molecular weight of 548.42 g/mol. Its IUPAC name is 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
PubChem CID158076502
Molecular FormulaC26H15F7N4O2
Molecular Weight548.42 g/mol
Exact Mass548.11
IUPAC Name5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(F)cn1.N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H7F3N2O.C7H5F3O.C6H3FN2/c14-13(15,16)9-1-4-11(5-2-9)19-12-6-3-10(7-17)18-8-12;8-7(9,10)5-1-3-6(11)4-2-5;7-5-1-2-6(3-8)9-4-5/h1-6,8H;1-4,11H;1-2,4H
InChIKeyFMKZHEUERXSWJA-UHFFFAOYSA-N
XLogP7.27
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenoxy)pyridine-2-carbonitrile
CID 14823232
5-(2,5-difluorophenoxy)pyridine-2-carbonitrile
CID 113320711
4-[(6-cyano-3-pyridinyl)oxy]benzamide
CID 115487898
4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenol
CID 167499349
5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbothioamide
CID 115488880
4-(trifluoromethyl)(18F)phenol
CID 71660610
3-(4-fluorophenoxy)-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 1478730
ethane;5-[4-(trifluoromethyl)phenoxy]quinoline-2-carbonitrile
CID 155713235
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
5-(4-nitrophenoxy)pyridine-2-carbonitrile
CID 115487944
bis(4-(4-hydroxyphenoxy)phenol);hydrate
CID 67711282
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea
CID 126674705

Frequently Asked Questions

What is the IUPAC name of 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile?
The IUPAC name of 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile (CID 158076502) is 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile is N#Cc1ccc(F)cn1.N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cn1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile?
The InChIKey is FMKZHEUERXSWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O.C7H5F3O.C6H3FN2/c14-13(15,16)9-1-4-11(5-2-9)19-12-6-3-10(7-17)18-8-12;8-7(9,10)5-1-3-6(11)4-2-5;7-5-1-2-6(3-8)9-4-5/h1-6,8H;1-4,11H;1-2,4H.
What are the key properties of 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile?
5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile has a molecular weight of 548.42 g/mol, XLogP of 7.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoropyridine-2-carbonitrile;4-(trifluoromethyl)phenol;5-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 158076502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).