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

C18H18BrF5N2O5 — CID 175922139

IUPAC6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(Br)ccc(O[C@H]2CCOC2)c1OC1CCNCC1(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17BrF2N2O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,10,14,21H,3-6,8-9H2;(H,6,7)/t10-,14?;/m0./s1
InChIKeyCQWUGQVIWXPHML-LTLOVSHISA-N
MW517.25 g/mol
LogP3.50
Rot. Bonds4

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

6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175922139) has the molecular formula C18H18BrF5N2O5 and a molecular weight of 517.25 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175922139
Molecular FormulaC18H18BrF5N2O5
Molecular Weight517.25 g/mol
Exact Mass516.03
IUPAC Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(Br)ccc(O[C@H]2CCOC2)c1OC1CCNCC1(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17BrF2N2O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,10,14,21H,3-6,8-9H2;(H,6,7)/t10-,14?;/m0./s1
InChIKeyCQWUGQVIWXPHML-LTLOVSHISA-N
XLogP3.50
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid (CID 175922139) is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid is N#Cc1c(Br)ccc(O[C@H]2CCOC2)c1OC1CCNCC1(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CQWUGQVIWXPHML-LTLOVSHISA-N. The full InChI is InChI=1S/C16H17BrF2N2O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,10,14,21H,3-6,8-9H2;(H,6,7)/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;2,2,2-trifluoroacetic acid?
6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 517.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175922139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).