2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile

C14H17F3N2O — CID 106788163

IUPAC2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
SMILESCOc1cc(CN(CC(F)(F)F)C(C)C)ccc1C#N
InChIInChI=1S/C14H17F3N2O/c1-10(2)19(9-14(15,16)17)8-11-4-5-12(7-18)13(6-11)20-3/h4-6,10H,8-9H2,1-3H3
InChIKeyMLFXZXYLBQOMBZ-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.34
Rot. Bonds5

About 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile

2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile (PubChem CID 106788163) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
PubChem CID106788163
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
SMILESCOc1cc(CN(CC(F)(F)F)C(C)C)ccc1C#N
InChIInChI=1S/C14H17F3N2O/c1-10(2)19(9-14(15,16)17)8-11-4-5-12(7-18)13(6-11)20-3/h4-6,10H,8-9H2,1-3H3
InChIKeyMLFXZXYLBQOMBZ-UHFFFAOYSA-N
XLogP3.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 106788108
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzonitrile
CID 65343975
2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 65339120
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106790768
2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982114
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
CID 106787943
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 106788145
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile (CID 106788163) is 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile is COc1cc(CN(CC(F)(F)F)C(C)C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
The InChIKey is MLFXZXYLBQOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-10(2)19(9-14(15,16)17)8-11-4-5-12(7-18)13(6-11)20-3/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile?
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106788163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).