2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile

C13H13BrF3N — CID 118325014

IUPAC2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13BrF3N/c1-3-12(4-2,8-18)10-7-9(13(15,16)17)5-6-11(10)14/h5-7H,3-4H2,1-2H3
InChIKeyKGELWENYYBCOGS-UHFFFAOYSA-N
MW320.15 g/mol
LogP5.05
Rot. Bonds3

About 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile

2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile (PubChem CID 118325014) has the molecular formula C13H13BrF3N and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
PubChem CID118325014
Molecular FormulaC13H13BrF3N
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13BrF3N/c1-3-12(4-2,8-18)10-7-9(13(15,16)17)5-6-11(10)14/h5-7H,3-4H2,1-2H3
InChIKeyKGELWENYYBCOGS-UHFFFAOYSA-N
XLogP5.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.15
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
CID 118431422
1-bromo-2-tert-butyl-4-(trifluoromethyl)benzene
CID 145078321
(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile
CID 113365298
2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 154951797
2-[4-bromo-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131433063
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
1-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)benzene
CID 154685385
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 155351110
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 134818936
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile (CID 118325014) is 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
The InChIKey is KGELWENYYBCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N/c1-3-12(4-2,8-18)10-7-9(13(15,16)17)5-6-11(10)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile?
2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile has a molecular weight of 320.15 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile is sourced from PubChem (CID 118325014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).