4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile

C12H11F2NO2 — CID 116840956

IUPAC4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile
SMILESCc1cc2c(cc1C(F)(F)CCC#N)OCO2
InChIInChI=1S/C12H11F2NO2/c1-8-5-10-11(17-7-16-10)6-9(8)12(13,14)3-2-4-15/h5-6H,2-3,7H2,1H3
InChIKeySTBMJOPQTUDNFI-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.12
Rot. Bonds3

About 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile

4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile (PubChem CID 116840956) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile.

Molecular Properties

Compound Name4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile
PubChem CID116840956
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile
SMILESCc1cc2c(cc1C(F)(F)CCC#N)OCO2
InChIInChI=1S/C12H11F2NO2/c1-8-5-10-11(17-7-16-10)6-9(8)12(13,14)3-2-4-15/h5-6H,2-3,7H2,1H3
InChIKeySTBMJOPQTUDNFI-UHFFFAOYSA-N
XLogP3.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Safrole
CID 5144
Isosafrole
CID 637796
Dihydrosafrole
CID 7197
3,4-Dimethoxybenzeneacetonitrile
CID 66727
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
CID 89396
5-Propenyl-benzo-1,3-dioxole
CID 8439
Benzo-1,3-dioxole-5-carbonitrile
CID 78136
1,3-Benzodioxole, 5-methyl-
CID 81564
alpha-Isosafrole
CID 1549044
2-(1,3-Benzodioxol-5-ylmethylene)propanedinitrile
CID 18091
3,4-(Methylenedioxy)phenylacetonitrile
CID 78178
3,4-Methylenedioxy-alpha-(para-tolyl)-cinnamonitrile
CID 304949

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile?
The IUPAC name of 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile (CID 116840956) is 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile.
What is the SMILES notation for 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile?
The canonical SMILES for 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile is Cc1cc2c(cc1C(F)(F)CCC#N)OCO2.
What is the InChIKey of 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile?
The InChIKey is STBMJOPQTUDNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-8-5-10-11(17-7-16-10)6-9(8)12(13,14)3-2-4-15/h5-6H,2-3,7H2,1H3.
What are the key properties of 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile?
4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile has a molecular weight of 239.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile is sourced from PubChem (CID 116840956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).