5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile

C13H11BrF2N2O2 — CID 118979718

IUPAC5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1O[C@H]1CCN(C=O)CC1(F)F
InChIInChI=1S/C13H11BrF2N2O2/c14-10-1-2-11(9(5-10)6-17)20-12-3-4-18(8-19)7-13(12,15)16/h1-2,5,8,12H,3-4,7H2/t12-/m0/s1
InChIKeyQLIPHTBBPCQKON-LBPRGKRZSA-N
MW345.14 g/mol
LogP2.57
Rot. Bonds3

About 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile

5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile (PubChem CID 118979718) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile
PubChem CID118979718
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1O[C@H]1CCN(C=O)CC1(F)F
InChIInChI=1S/C13H11BrF2N2O2/c14-10-1-2-11(9(5-10)6-17)20-12-3-4-18(8-19)7-13(12,15)16/h1-2,5,8,12H,3-4,7H2/t12-/m0/s1
InChIKeyQLIPHTBBPCQKON-LBPRGKRZSA-N
XLogP2.57
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile (CID 118979718) is 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile is N#Cc1cc(Br)ccc1O[C@H]1CCN(C=O)CC1(F)F.
What is the InChIKey of 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile?
The InChIKey is QLIPHTBBPCQKON-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2/c14-10-1-2-11(9(5-10)6-17)20-12-3-4-18(8-19)7-13(12,15)16/h1-2,5,8,12H,3-4,7H2/t12-/m0/s1.
What are the key properties of 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile?
5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile has a molecular weight of 345.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).