4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile

C14H17F3N2 — CID 11694681

IUPAC4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)C(C)N(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2/c1-9(2)10(3)19(4)12-6-5-11(8-18)13(7-12)14(15,16)17/h5-7,9-10H,1-4H3
InChIKeyXOWFYHBSSOINAZ-UHFFFAOYSA-N
MW270.30 g/mol
LogP4.06
Rot. Bonds3

About 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11694681) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11694681
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)C(C)N(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2/c1-9(2)10(3)19(4)12-6-5-11(8-18)13(7-12)14(15,16)17/h5-7,9-10H,1-4H3
InChIKeyXOWFYHBSSOINAZ-UHFFFAOYSA-N
XLogP4.06
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-(aminomethyl)-N-methyl-N-(3-methylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 43569586
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104551934
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 11694681) is 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)C(C)N(C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XOWFYHBSSOINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-9(2)10(3)19(4)12-6-5-11(8-18)13(7-12)14(15,16)17/h5-7,9-10H,1-4H3.
What are the key properties of 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 270.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11694681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).