4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile

C12H13F3N2O — CID 107479609

IUPAC4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
SMILESCc1cc(N(CCO)CC(F)(F)F)ccc1C#N
InChIInChI=1S/C12H13F3N2O/c1-9-6-11(3-2-10(9)7-16)17(4-5-18)8-12(13,14)15/h2-3,6,18H,4-5,8H2,1H3
InChIKeyIEAUYUSODZIDKG-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.23
Rot. Bonds4

About 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile (PubChem CID 107479609) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
PubChem CID107479609
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
SMILESCc1cc(N(CCO)CC(F)(F)F)ccc1C#N
InChIInChI=1S/C12H13F3N2O/c1-9-6-11(3-2-10(9)7-16)17(4-5-18)8-12(13,14)15/h2-3,6,18H,4-5,8H2,1H3
InChIKeyIEAUYUSODZIDKG-UHFFFAOYSA-N
XLogP2.23
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
CID 11437836
3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479626
2-[4-[(cyclopropylamino)methyl]-3-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481489
2-[4-amino-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478278
2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107484511
4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile
CID 81274169
2-(1-hydroxyethyl)-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]phenol
CID 107481086
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
2-[ethyl(2,2,2-trifluoroethyl)amino]-4-methylbenzonitrile
CID 62301790

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile?
The IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile (CID 107479609) is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile is Cc1cc(N(CCO)CC(F)(F)F)ccc1C#N.
What is the InChIKey of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile?
The InChIKey is IEAUYUSODZIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-9-6-11(3-2-10(9)7-16)17(4-5-18)8-12(13,14)15/h2-3,6,18H,4-5,8H2,1H3.
What are the key properties of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile?
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 107479609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).