2-(3-bromo-4-fluorophenoxy)propanenitrile

C9H7BrFNO — CID 83233217

IUPAC2-(3-bromo-4-fluorophenoxy)propanenitrile
SMILESCC(C#N)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C9H7BrFNO/c1-6(5-12)13-7-2-3-9(11)8(10)4-7/h2-4,6H,1H3
InChIKeyAWMGJXFIRGFOFE-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.88
Rot. Bonds2

About 2-(3-bromo-4-fluorophenoxy)propanenitrile

2-(3-bromo-4-fluorophenoxy)propanenitrile (PubChem CID 83233217) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)propanenitrile
PubChem CID83233217
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name2-(3-bromo-4-fluorophenoxy)propanenitrile
SMILESCC(C#N)Oc1ccc(F)c(Br)c1
InChIInChI=1S/C9H7BrFNO/c1-6(5-12)13-7-2-3-9(11)8(10)4-7/h2-4,6H,1H3
InChIKeyAWMGJXFIRGFOFE-UHFFFAOYSA-N
XLogP2.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenoxy)propanenitrile
CID 60666917
2-(4-bromo-3-methoxyphenoxy)propanenitrile
CID 22688549
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanenitrile
CID 107719599
(3-bromo-4-fluorophenyl) 2-methylpropanoate
CID 14985061
2-(3-amino-4-methoxyphenoxy)propanenitrile
CID 103201436
2-[(6-bromo-3-pyridinyl)oxy]propanenitrile
CID 107396751
2-[4-(4-methylphenyl)phenoxy]propanenitrile
CID 22688508
1-(3-bromo-4-fluorophenoxy)-1-(2-bromophenyl)propan-2-amine
CID 83232003
(1R)-1-[4-(3-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 83235043
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
N-(3-bromo-4-fluorophenyl)-2-cyanopropanamide
CID 115664983
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)propanenitrile?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)propanenitrile (CID 83233217) is 2-(3-bromo-4-fluorophenoxy)propanenitrile.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)propanenitrile?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)propanenitrile is CC(C#N)Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)propanenitrile?
The InChIKey is AWMGJXFIRGFOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c1-6(5-12)13-7-2-3-9(11)8(10)4-7/h2-4,6H,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenoxy)propanenitrile?
2-(3-bromo-4-fluorophenoxy)propanenitrile has a molecular weight of 244.06 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)propanenitrile is sourced from PubChem (CID 83233217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).