5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 82737690

IUPAC5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC1OCCC1N(C)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H15F3N2O/c1-9-13(5-6-20-9)19(2)11-3-4-12(14(15,16)17)10(7-11)8-18/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyFXSJZMYHJIBDOB-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.19
Rot. Bonds2

About 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile

5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 82737690) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID82737690
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC1OCCC1N(C)c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C14H15F3N2O/c1-9-13(5-6-20-9)19(2)11-3-4-12(14(15,16)17)10(7-11)8-18/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyFXSJZMYHJIBDOB-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 82736917
5-(2-methyloxolan-3-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 107749260
4-[methyl-(2-methyloxolan-3-yl)amino]pyridine-2-carbonitrile
CID 82739079
5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 107174029
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
5-(4-hydroxy-N-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 107735111
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
CID 82741229
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106642633
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
N,2-dimethyl-N-[4-(methylaminomethyl)phenyl]oxolan-3-amine
CID 82742719
5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104551934

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 82737690) is 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile is CC1OCCC1N(C)c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FXSJZMYHJIBDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9-13(5-6-20-9)19(2)11-3-4-12(14(15,16)17)10(7-11)8-18/h3-4,7,9,13H,5-6H2,1-2H3.
What are the key properties of 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile?
5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 82737690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).