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

C13H11BrF2N2O2 — CID 118979539

IUPAC5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1OC1CCN(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
InChIKeyQLIPHTBBPCQKON-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.57
Rot. Bonds3

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

5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile (PubChem CID 118979539) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile
PubChem CID118979539
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1OC1CCN(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
InChIKeyQLIPHTBBPCQKON-UHFFFAOYSA-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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Related Compounds

1-[3-(4-Bromo-2-methyl-phenoxy)propyl]piperidine
CID 71592562
4-[4-Bromo-2-(trifluoromethyl)phenoxy]piperidine
CID 65484605
Tert-butyl 4-(2-(4-bromo-2-(trifluoromethyl)phenoxy)ethyl)piperidine-1-carboxylate
CID 67294273
1-[4-(5-Bromo-2,3-dihydro-benzofuran-2-yl)-piperidin-1-yl]-2,2,2-trifluoro-ethanone
CID 86674887
4-[2-(Trifluoromethyl)phenoxy]piperidine-1-carbaldehyde
CID 88880052
5-Bromo-2-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)benzonitrile
CID 90017625
5-Bromo-2-((1-(2-ethyl-2-fluorobutyl)piperidin-4-yl)methoxy)benzonitrile
CID 90018816
Tert-butyl 4-[1-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 117899968
Tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 117913974
(3S,4R)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 118167681
(3R,4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 118167838
tert-butyl (3S,4R)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118189471

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile (CID 118979539) is 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile is N#Cc1cc(Br)ccc1OC1CCN(C=O)CC1(F)F.
What is the InChIKey of 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile?
The InChIKey is QLIPHTBBPCQKON-UHFFFAOYSA-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.
What are the key properties of 5-bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile?
5-bromo-2-(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-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 118979539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).