4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile

C14H17F3N2 — CID 65483961

IUPAC4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2/c1-13(2,3)6-7-19-11-5-4-10(9-18)12(8-11)14(15,16)17/h4-5,8,19H,6-7H2,1-3H3
InChIKeyNHWGIKHUNXZMGQ-UHFFFAOYSA-N
MW270.30 g/mol
LogP4.43
Rot. Bonds3

About 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile

4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 65483961) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID65483961
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2/c1-13(2,3)6-7-19-11-5-4-10(9-18)12(8-11)14(15,16)17/h4-5,8,19H,6-7H2,1-3H3
InChIKeyNHWGIKHUNXZMGQ-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455402
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 115631457
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile (CID 65483961) is 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile is CC(C)(C)CCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is NHWGIKHUNXZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-13(2,3)6-7-19-11-5-4-10(9-18)12(8-11)14(15,16)17/h4-5,8,19H,6-7H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile?
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 270.30 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).