4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 94198194

IUPAC4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C[C@H]1CCCO1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O/c1-19(9-12-3-2-6-20-12)11-5-4-10(8-18)13(7-11)14(15,16)17/h4-5,7,12H,2-3,6,9H2,1H3/t12-/m1/s1
InChIKeyAUPYDRVCMUIXFE-GFCCVEGCSA-N
MW284.28 g/mol
LogP3.19
Rot. Bonds3

About 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 94198194) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID94198194
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C[C@H]1CCCO1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O/c1-19(9-12-3-2-6-20-12)11-5-4-10(8-18)13(7-11)14(15,16)17/h4-5,7,12H,2-3,6,9H2,1H3/t12-/m1/s1
InChIKeyAUPYDRVCMUIXFE-GFCCVEGCSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

2-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 113295571
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 107081247
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 94198194) is 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile is CN(C[C@H]1CCCO1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is AUPYDRVCMUIXFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-19(9-12-3-2-6-20-12)11-5-4-10(8-18)13(7-11)14(15,16)17/h4-5,7,12H,2-3,6,9H2,1H3/t12-/m1/s1.
What are the key properties of 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 94198194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).