2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile

C20H23F2NO3 — CID 90408993

IUPAC2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile
SMILESN#CCC12CCC(c3cc(F)c(F)c(OC4CCCCO4)c3)(CC1)OC2
InChIInChI=1S/C20H23F2NO3/c21-15-11-14(12-16(18(15)22)26-17-3-1-2-10-24-17)20-6-4-19(5-7-20,8-9-23)13-25-20/h11-12,17H,1-8,10,13H2
InChIKeyDUJPCOHVFVZEPN-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.57
Rot. Bonds4

About 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile

2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile (PubChem CID 90408993) has the molecular formula C20H23F2NO3 and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile
PubChem CID90408993
Molecular FormulaC20H23F2NO3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile
SMILESN#CCC12CCC(c3cc(F)c(F)c(OC4CCCCO4)c3)(CC1)OC2
InChIInChI=1S/C20H23F2NO3/c21-15-11-14(12-16(18(15)22)26-17-3-1-2-10-24-17)20-6-4-19(5-7-20,8-9-23)13-25-20/h11-12,17H,1-8,10,13H2
InChIKeyDUJPCOHVFVZEPN-UHFFFAOYSA-N
XLogP4.57
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile?
The IUPAC name of 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile (CID 90408993) is 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile is N#CCC12CCC(c3cc(F)c(F)c(OC4CCCCO4)c3)(CC1)OC2.
What is the InChIKey of 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile?
The InChIKey is DUJPCOHVFVZEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3/c21-15-11-14(12-16(18(15)22)26-17-3-1-2-10-24-17)20-6-4-19(5-7-20,8-9-23)13-25-20/h11-12,17H,1-8,10,13H2.
What are the key properties of 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile?
2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile has a molecular weight of 363.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile is sourced from PubChem (CID 90408993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).