5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile

C14H17F3N2 — CID 103461766

IUPAC5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)(C)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H17F3N2/c1-4-13(2,3)9-19-11-5-6-12(14(15,16)17)10(7-11)8-18/h5-7,19H,4,9H2,1-3H3
InChIKeyQKSFEWKNZXMOOH-UHFFFAOYSA-N
MW270.30 g/mol
LogP4.43
Rot. Bonds4

About 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile

5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 103461766) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID103461766
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCC(C)(C)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H17F3N2/c1-4-13(2,3)9-19-11-5-6-12(14(15,16)17)10(7-11)8-18/h5-7,19H,4,9H2,1-3H3
InChIKeyQKSFEWKNZXMOOH-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 115990125
5-[2-(5-chlorothiophen-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 106034929

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile (CID 103461766) is 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile is CCC(C)(C)CNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is QKSFEWKNZXMOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-4-13(2,3)9-19-11-5-6-12(14(15,16)17)10(7-11)8-18/h5-7,19H,4,9H2,1-3H3.
What are the key properties of 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 270.30 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103461766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).