3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile

C11H11F2NO2 — CID 116840688

IUPAC3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
SMILESCOc1ccc(C(F)(F)CC#N)cc1OC
InChIInChI=1S/C11H11F2NO2/c1-15-9-4-3-8(7-10(9)16-2)11(12,13)5-6-14/h3-4,7H,5H2,1-2H3
InChIKeyRGVRGANISUEYAS-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.71
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile (PubChem CID 116840688) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
PubChem CID116840688
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
SMILESCOc1ccc(C(F)(F)CC#N)cc1OC
InChIInChI=1S/C11H11F2NO2/c1-15-9-4-3-8(7-10(9)16-2)11(12,13)5-6-14/h3-4,7H,5H2,1-2H3
InChIKeyRGVRGANISUEYAS-UHFFFAOYSA-N
XLogP2.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethoxyphenyl)-4,4-difluorobutanenitrile
CID 116840847
3-(3,4-dimethylphenyl)-3,3-difluoropropanenitrile
CID 116840682
3,3-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanenitrile
CID 116840715
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
2-(3,4-dimethoxyphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424304
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130626
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
CID 171260709
2-(3,4-dimethoxyphenyl)-6,6,6-trifluorohexan-2-ol
CID 116535938
2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
5-(2-amino-1,1-difluoroethyl)-2-methoxyphenol
CID 105425996

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile (CID 116840688) is 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile is COc1ccc(C(F)(F)CC#N)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile?
The InChIKey is RGVRGANISUEYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-15-9-4-3-8(7-10(9)16-2)11(12,13)5-6-14/h3-4,7H,5H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile?
3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile has a molecular weight of 227.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile is sourced from PubChem (CID 116840688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).