2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile

C21H17F2N3O2 — CID 171773521

IUPAC2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C[C@@H]3CNCCO3)c2-c2ocnc2F)cc1F
InChIInChI=1S/C21H17F2N3O2/c22-18-9-13(4-5-15(18)10-24)17-3-1-2-14(8-16-11-25-6-7-27-16)19(17)20-21(23)26-12-28-20/h1-5,9,12,16,25H,6-8,11H2/t16-/m1/s1
InChIKeyNNBNABQLRKNGEL-MRXNPFEDSA-N
MW381.38 g/mol
LogP3.69
Rot. Bonds4

About 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile

2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile (PubChem CID 171773521) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
PubChem CID171773521
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C[C@@H]3CNCCO3)c2-c2ocnc2F)cc1F
InChIInChI=1S/C21H17F2N3O2/c22-18-9-13(4-5-15(18)10-24)17-3-1-2-14(8-16-11-25-6-7-27-16)19(17)20-21(23)26-12-28-20/h1-5,9,12,16,25H,6-8,11H2/t16-/m1/s1
InChIKeyNNBNABQLRKNGEL-MRXNPFEDSA-N
XLogP3.69
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile (CID 171773521) is 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C[C@@H]3CNCCO3)c2-c2ocnc2F)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile?
The InChIKey is NNBNABQLRKNGEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c22-18-9-13(4-5-15(18)10-24)17-3-1-2-14(8-16-11-25-6-7-27-16)19(17)20-21(23)26-12-28-20/h1-5,9,12,16,25H,6-8,11H2/t16-/m1/s1.
What are the key properties of 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile?
2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile has a molecular weight of 381.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-fluoro-1,3-oxazol-5-yl)-3-[[(2R)-morpholin-2-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 171773521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).