4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile

C16H21F3N2O2 — CID 11198288

IUPAC4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CC(O)CO)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)10-21(8-13(23)9-22)12-5-4-11(7-20)14(6-12)16(17,18)19/h4-6,13,22-23H,8-10H2,1-3H3
InChIKeyQLVULFHGXQWXDI-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.78
Rot. Bonds5

About 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11198288) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11198288
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)CN(CC(O)CO)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)10-21(8-13(23)9-22)12-5-4-11(7-20)14(6-12)16(17,18)19/h4-6,13,22-23H,8-10H2,1-3H3
InChIKeyQLVULFHGXQWXDI-UHFFFAOYSA-N
XLogP2.78
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11289510
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
CID 102993184
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
2-[4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 91408087
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
CID 143366948
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11198288) is 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)CN(CC(O)CO)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QLVULFHGXQWXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)10-21(8-13(23)9-22)12-5-4-11(7-20)14(6-12)16(17,18)19/h4-6,13,22-23H,8-10H2,1-3H3.
What are the key properties of 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 330.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11198288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).