4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile

C18H14F4N2O2 — CID 86981975

IUPAC4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)C(C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H14F4N2O2/c1-17(2,26-13-6-4-12(19)5-7-13)16(25)14(9-23)15-8-3-11(10-24-15)18(20,21)22/h3-8,10,14H,1-2H3
InChIKeyWZSNVBMXAMBYEX-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.27
Rot. Bonds5

About 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile

4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile (PubChem CID 86981975) has the molecular formula C18H14F4N2O2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
PubChem CID86981975
Molecular FormulaC18H14F4N2O2
Molecular Weight366.31 g/mol
Exact Mass366.10
IUPAC Name4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)C(C#N)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H14F4N2O2/c1-17(2,26-13-6-4-12(19)5-7-13)16(25)14(9-23)15-8-3-11(10-24-15)18(20,21)22/h3-8,10,14H,1-2H3
InChIKeyWZSNVBMXAMBYEX-UHFFFAOYSA-N
XLogP4.27
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 47976108
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile
CID 19743603
4-(3-methoxy-4-methylphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]butanenitrile
CID 86981935
5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
CID 75404306
3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981966
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
4-[2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2,4-dichlorophenyl)-4-methyl-3-oxopentanenitrile
CID 22904848
N-[(1S)-1-cyanoethyl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 124571272
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981954
3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 87044207
2-(4-fluorophenoxy)-2-methylpropanehydrazide
CID 43236623

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The IUPAC name of 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile (CID 86981975) is 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile.
What is the SMILES notation for 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The canonical SMILES for 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile is CC(C)(Oc1ccc(F)cc1)C(=O)C(C#N)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
The InChIKey is WZSNVBMXAMBYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2/c1-17(2,26-13-6-4-12(19)5-7-13)16(25)14(9-23)15-8-3-11(10-24-15)18(20,21)22/h3-8,10,14H,1-2H3.
What are the key properties of 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile?
4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile has a molecular weight of 366.31 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile is sourced from PubChem (CID 86981975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).