5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile

C18H14F4N2O3 — CID 19743510

IUPAC5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile
SMILESCc1cc(F)cnc1Oc1ccc(OCCC(=O)C(C#N)C(F)(F)F)cc1
InChIInChI=1S/C18H14F4N2O3/c1-11-8-12(19)10-24-17(11)27-14-4-2-13(3-5-14)26-7-6-16(25)15(9-23)18(20,21)22/h2-5,8,10,15H,6-7H2,1H3
InChIKeyKILSVZVFTFWWHC-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.36
Rot. Bonds7

About 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile

5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile (PubChem CID 19743510) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile.

Molecular Properties

Compound Name5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile
PubChem CID19743510
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC Name5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile
SMILESCc1cc(F)cnc1Oc1ccc(OCCC(=O)C(C#N)C(F)(F)F)cc1
InChIInChI=1S/C18H14F4N2O3/c1-11-8-12(19)10-24-17(11)27-14-4-2-13(3-5-14)26-7-6-16(25)15(9-23)18(20,21)22/h2-5,8,10,15H,6-7H2,1H3
InChIKeyKILSVZVFTFWWHC-UHFFFAOYSA-N
XLogP4.36
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile?
The IUPAC name of 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile (CID 19743510) is 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile.
What is the SMILES notation for 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile?
The canonical SMILES for 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile is Cc1cc(F)cnc1Oc1ccc(OCCC(=O)C(C#N)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile?
The InChIKey is KILSVZVFTFWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c1-11-8-12(19)10-24-17(11)27-14-4-2-13(3-5-14)26-7-6-16(25)15(9-23)18(20,21)22/h2-5,8,10,15H,6-7H2,1H3.
What are the key properties of 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile?
5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile has a molecular weight of 382.31 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-fluoro-3-methyl-2-pyridinyl)oxy]phenoxy]-3-oxo-2-(trifluoromethyl)pentanenitrile is sourced from PubChem (CID 19743510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).