5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 102698213

IUPAC5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCOC(C)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2O/c1-8(18-2)7-17-10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,17H,7H2,1-2H3
InChIKeyRXUODAJHWGERNF-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.02
Rot. Bonds4

About 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile

5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 102698213) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID102698213
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCOC(C)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2O/c1-8(18-2)7-17-10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,17H,7H2,1-2H3
InChIKeyRXUODAJHWGERNF-UHFFFAOYSA-N
XLogP3.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
CID 61228431
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile (CID 102698213) is 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile is COC(C)CNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RXUODAJHWGERNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(18-2)7-17-10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,17H,7H2,1-2H3.
What are the key properties of 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102698213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).