6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile

C16H17BrF2N2O3 — CID 146510157

IUPAC6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
SMILESN#Cc1c(Br)ccc(O[C@H]2CCOC2)c1OC1CCNCC1(F)F
InChIInChI=1S/C16H17BrF2N2O3/c17-12-1-2-13(23-10-4-6-22-8-10)15(11(12)7-20)24-14-3-5-21-9-16(14,18)19/h1-2,10,14,21H,3-6,8-9H2/t10-,14?/m0/s1
InChIKeyIYBLETHBMQJQPR-XLLULAGJSA-N
MW403.22 g/mol
LogP2.86
Rot. Bonds4

About 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile

6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile (PubChem CID 146510157) has the molecular formula C16H17BrF2N2O3 and a molecular weight of 403.22 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
PubChem CID146510157
Molecular FormulaC16H17BrF2N2O3
Molecular Weight403.22 g/mol
Exact Mass402.04
IUPAC Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
SMILESN#Cc1c(Br)ccc(O[C@H]2CCOC2)c1OC1CCNCC1(F)F
InChIInChI=1S/C16H17BrF2N2O3/c17-12-1-2-13(23-10-4-6-22-8-10)15(11(12)7-20)24-14-3-5-21-9-16(14,18)19/h1-2,10,14,21H,3-6,8-9H2/t10-,14?/m0/s1
InChIKeyIYBLETHBMQJQPR-XLLULAGJSA-N
XLogP2.86
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile (CID 146510157) is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile is N#Cc1c(Br)ccc(O[C@H]2CCOC2)c1OC1CCNCC1(F)F.
What is the InChIKey of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
The InChIKey is IYBLETHBMQJQPR-XLLULAGJSA-N. The full InChI is InChI=1S/C16H17BrF2N2O3/c17-12-1-2-13(23-10-4-6-22-8-10)15(11(12)7-20)24-14-3-5-21-9-16(14,18)19/h1-2,10,14,21H,3-6,8-9H2/t10-,14?/m0/s1.
What are the key properties of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile has a molecular weight of 403.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile is sourced from PubChem (CID 146510157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).