4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile

C12H13F2NO2 — CID 116840847

IUPAC4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
SMILESCOc1ccc(C(F)(F)CCC#N)cc1OC
InChIInChI=1S/C12H13F2NO2/c1-16-10-5-4-9(8-11(10)17-2)12(13,14)6-3-7-15/h4-5,8H,3,6H2,1-2H3
InChIKeyIRBLPVMRGRULSA-UHFFFAOYSA-N
MW241.24 g/mol
LogP3.10
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile

4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile (PubChem CID 116840847) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
PubChem CID116840847
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
SMILESCOc1ccc(C(F)(F)CCC#N)cc1OC
InChIInChI=1S/C12H13F2NO2/c1-16-10-5-4-9(8-11(10)17-2)12(13,14)6-3-7-15/h4-5,8H,3,6H2,1-2H3
InChIKeyIRBLPVMRGRULSA-UHFFFAOYSA-N
XLogP3.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
CID 116840688
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953
4-(4-tert-butyl-2-methylphenyl)-4,4-difluorobutanenitrile
CID 116840925
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
N-[2-(3,4-dimethoxyphenyl)-2,2-difluoroethyl]-2-methylpropan-1-amine
CID 83107503
2-(3,4-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118535888
4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116840935
2-(3,4-dimethoxyphenyl)-6,6,6-trifluorohexan-2-ol
CID 116535938
2-(3,4-dimethoxyphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424304
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
CID 116840682

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile (CID 116840847) is 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile is COc1ccc(C(F)(F)CCC#N)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile?
The InChIKey is IRBLPVMRGRULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-16-10-5-4-9(8-11(10)17-2)12(13,14)6-3-7-15/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile?
4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile has a molecular weight of 241.24 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile is sourced from PubChem (CID 116840847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).