2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile

C19H16FN3O2 — CID 99695487

IUPAC2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile
SMILESCc1ccc(-c2cc(CNc3ccc(F)cc3OCC#N)on2)cc1
InChIInChI=1S/C19H16FN3O2/c1-13-2-4-14(5-3-13)18-11-16(25-23-18)12-22-17-7-6-15(20)10-19(17)24-9-8-21/h2-7,10-11,22H,9,12H2,1H3
InChIKeyWBUZGTDGHOPZLO-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.30
Rot. Bonds6

About 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile

2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile (PubChem CID 99695487) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile
PubChem CID99695487
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile
SMILESCc1ccc(-c2cc(CNc3ccc(F)cc3OCC#N)on2)cc1
InChIInChI=1S/C19H16FN3O2/c1-13-2-4-14(5-3-13)18-11-16(25-23-18)12-22-17-7-6-15(20)10-19(17)24-9-8-21/h2-7,10-11,22H,9,12H2,1H3
InChIKeyWBUZGTDGHOPZLO-UHFFFAOYSA-N
XLogP4.30
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile (CID 99695487) is 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile is Cc1ccc(-c2cc(CNc3ccc(F)cc3OCC#N)on2)cc1.
What is the InChIKey of 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile?
The InChIKey is WBUZGTDGHOPZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-13-2-4-14(5-3-13)18-11-16(25-23-18)12-22-17-7-6-15(20)10-19(17)24-9-8-21/h2-7,10-11,22H,9,12H2,1H3.
What are the key properties of 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile?
2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile has a molecular weight of 337.35 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 99695487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).