4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile

C15H19F3N2O — CID 103269916

IUPAC4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCOCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H19F3N2O/c1-4-21-9-14(10(2)3)20-12-6-5-11(8-19)13(7-12)15(16,17)18/h5-7,10,14,20H,4,9H2,1-3H3
InChIKeyTWDMQIYCMSIRFA-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.05
Rot. Bonds6

About 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 103269916) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID103269916
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCOCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C15H19F3N2O/c1-4-21-9-14(10(2)3)20-12-6-5-11(8-19)13(7-12)15(16,17)18/h5-7,10,14,20H,4,9H2,1-3H3
InChIKeyTWDMQIYCMSIRFA-UHFFFAOYSA-N
XLogP4.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1-ethoxy-3-methylbutan-2-yl)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-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 61461152
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 103269916) is 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile is CCOCC(Nc1ccc(C#N)c(C(F)(F)F)c1)C(C)C.
What is the InChIKey of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TWDMQIYCMSIRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-4-21-9-14(10(2)3)20-12-6-5-11(8-19)13(7-12)15(16,17)18/h5-7,10,14,20H,4,9H2,1-3H3.
What are the key properties of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 300.32 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103269916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).