2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile

C11H9BrFNO2 — CID 107534381

IUPAC2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC2)c(F)c1Br
InChIInChI=1S/C11H9BrFNO2/c12-10-7(5-14)1-2-9(11(10)13)16-8-3-4-15-6-8/h1-2,8H,3-4,6H2
InChIKeyLYJRKNHNSRPXLN-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.63
Rot. Bonds2

About 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile

2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile (PubChem CID 107534381) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
PubChem CID107534381
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCOC2)c(F)c1Br
InChIInChI=1S/C11H9BrFNO2/c12-10-7(5-14)1-2-9(11(10)13)16-8-3-4-15-6-8/h1-2,8H,3-4,6H2
InChIKeyLYJRKNHNSRPXLN-UHFFFAOYSA-N
XLogP2.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane
CID 163664518
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
5-amino-2-(oxan-3-yloxy)benzonitrile
CID 107134087
3-(5-bromo-2-fluorophenoxy)oxolane
CID 114672573
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 107534235
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170792475
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile (CID 107534381) is 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile is N#Cc1ccc(OC2CCOC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile?
The InChIKey is LYJRKNHNSRPXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c12-10-7(5-14)1-2-9(11(10)13)16-8-3-4-15-6-8/h1-2,8H,3-4,6H2.
What are the key properties of 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile?
2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile has a molecular weight of 286.10 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile is sourced from PubChem (CID 107534381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).