2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile

C11H6BrF3N2 — CID 122131471

IUPAC2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H6BrF3N2/c12-9-2-1-8(3-7(5-16)6-17)10(4-9)11(13,14)15/h1-2,4,7H,3H2
InChIKeyBPFZUCBOKZAYKH-UHFFFAOYSA-N
MW303.08 g/mol
LogP3.67
Rot. Bonds2

About 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile

2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile (PubChem CID 122131471) has the molecular formula C11H6BrF3N2 and a molecular weight of 303.08 g/mol. Its IUPAC name is 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile
PubChem CID122131471
Molecular FormulaC11H6BrF3N2
Molecular Weight303.08 g/mol
Exact Mass301.97
IUPAC Name2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H6BrF3N2/c12-9-2-1-8(3-7(5-16)6-17)10(4-9)11(13,14)15/h1-2,4,7H,3H2
InChIKeyBPFZUCBOKZAYKH-UHFFFAOYSA-N
XLogP3.67
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.08
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174373945
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
3-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738234
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840654
2-[4-bromo-2-(trifluoromethyl)benzoyl]-4-methylpentanenitrile
CID 107332986
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873823
4-bromo-1-(1-bromo-2-phenylethyl)-2-(trifluoromethyl)benzene
CID 107333507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile (CID 122131471) is 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile is N#CC(C#N)Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The InChIKey is BPFZUCBOKZAYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2/c12-9-2-1-8(3-7(5-16)6-17)10(4-9)11(13,14)15/h1-2,4,7H,3H2.
What are the key properties of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile?
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile has a molecular weight of 303.08 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 122131471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).