3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile

C10H9BrFNO — CID 134622219

IUPAC3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile
SMILESN#CCCc1cc(Br)ccc1OCF
InChIInChI=1S/C10H9BrFNO/c11-9-3-4-10(14-7-12)8(6-9)2-1-5-13/h3-4,6H,1-2,7H2
InChIKeyZSBMLLDYIRRZSJ-UHFFFAOYSA-N
MW258.09 g/mol
LogP3.21
Rot. Bonds4

About 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile

3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile (PubChem CID 134622219) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile
PubChem CID134622219
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile
SMILESN#CCCc1cc(Br)ccc1OCF
InChIInChI=1S/C10H9BrFNO/c11-9-3-4-10(14-7-12)8(6-9)2-1-5-13/h3-4,6H,1-2,7H2
InChIKeyZSBMLLDYIRRZSJ-UHFFFAOYSA-N
XLogP3.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dibromophenyl)propanenitrile
CID 130849620
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile
CID 130140680
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
4-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
CID 169386228
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
1-bromo-3-[4-bromo-2-(fluoromethoxy)phenyl]propan-2-one
CID 166641962
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile (CID 134622219) is 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile is N#CCCc1cc(Br)ccc1OCF.
What is the InChIKey of 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile?
The InChIKey is ZSBMLLDYIRRZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c11-9-3-4-10(14-7-12)8(6-9)2-1-5-13/h3-4,6H,1-2,7H2.
What are the key properties of 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile?
3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile has a molecular weight of 258.09 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(fluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 134622219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).