N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile

C17H24F3N3O — CID 143312308

IUPACN,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)CNc1ccc(C#N)c(C(F)(F)F)c1.CCC(=O)N(C)C
InChIInChI=1S/C12H13F3N2.C5H11NO/c1-8(2)7-17-10-4-3-9(6-16)11(5-10)12(13,14)15;1-4-5(7)6(2)3/h3-5,8,17H,7H2,1-2H3;4H2,1-3H3
InChIKeyAHFFKNRFKHIBEM-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.13
Rot. Bonds4

About N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile

N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 143312308) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound NameN,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID143312308
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC NameN,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)CNc1ccc(C#N)c(C(F)(F)F)c1.CCC(=O)N(C)C
InChIInChI=1S/C12H13F3N2.C5H11NO/c1-8(2)7-17-10-4-3-9(6-16)11(5-10)12(13,14)15;1-4-5(7)6(2)3/h3-5,8,17H,7H2,1-2H3;4H2,1-3H3
InChIKeyAHFFKNRFKHIBEM-UHFFFAOYSA-N
XLogP4.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile (CID 143312308) is N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile is CC(C)CNc1ccc(C#N)c(C(F)(F)F)c1.CCC(=O)N(C)C.
What is the InChIKey of N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is AHFFKNRFKHIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2.C5H11NO/c1-8(2)7-17-10-4-3-9(6-16)11(5-10)12(13,14)15;1-4-5(7)6(2)3/h3-5,8,17H,7H2,1-2H3;4H2,1-3H3.
What are the key properties of N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile?
N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 343.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropanamide;4-(2-methylpropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143312308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).