4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile

C12H13BrFNO — CID 65253440

IUPAC4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO/c1-12(2,8-15)5-6-16-11-4-3-9(14)7-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKeyJMNUYJPXHFXSIT-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.91
Rot. Bonds4

About 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile

4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65253440) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65253440
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO/c1-12(2,8-15)5-6-16-11-4-3-9(14)7-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKeyJMNUYJPXHFXSIT-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255804
4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107696474
2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
CID 114472657
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile (CID 65253440) is 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is JMNUYJPXHFXSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-12(2,8-15)5-6-16-11-4-3-9(14)7-10(11)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 286.14 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).