2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile

C13H16F2N2O2 — CID 43115215

IUPAC2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H16F2N2O2/c1-3-6-17-10(8-16)9-4-5-11(18-2)12(7-9)19-13(14)15/h4-5,7,10,13,17H,3,6H2,1-2H3
InChIKeyCQTFRVHPZHBJLP-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.86
Rot. Bonds7

About 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile

2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile (PubChem CID 43115215) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile
PubChem CID43115215
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C13H16F2N2O2/c1-3-6-17-10(8-16)9-4-5-11(18-2)12(7-9)19-13(14)15/h4-5,7,10,13,17H,3,6H2,1-2H3
InChIKeyCQTFRVHPZHBJLP-UHFFFAOYSA-N
XLogP2.86
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
CID 60788246
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile?
The IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile (CID 43115215) is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile is CCCNC(C#N)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile?
The InChIKey is CQTFRVHPZHBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-3-6-17-10(8-16)9-4-5-11(18-2)12(7-9)19-13(14)15/h4-5,7,10,13,17H,3,6H2,1-2H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile?
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile has a molecular weight of 270.28 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile is sourced from PubChem (CID 43115215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).