4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 61102092

IUPAC4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)CCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-17(2)5-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyQPRPSAJZNAELJJ-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.52
Rot. Bonds4

About 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile

4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 61102092) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID61102092
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)CCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-17(2)5-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyQPRPSAJZNAELJJ-UHFFFAOYSA-N
XLogP2.52
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpropanamide
CID 71566634
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide
CID 137428427
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
CID 171512788
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile (CID 61102092) is 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile is CN(C)CCOc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QPRPSAJZNAELJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-17(2)5-6-18-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile?
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61102092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).