4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile

C13H15F3N2O — CID 115468047

IUPAC4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)NCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-9(2)18-5-6-19-12-4-3-10(8-17)7-11(12)13(14,15)16/h3-4,7,9,18H,5-6H2,1-2H3
InChIKeyXLMFDOLHYKNUAX-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.95
Rot. Bonds5

About 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile

4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115468047) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115468047
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)NCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-9(2)18-5-6-19-12-4-3-10(8-17)7-11(12)13(14,15)16/h3-4,7,9,18H,5-6H2,1-2H3
InChIKeyXLMFDOLHYKNUAX-UHFFFAOYSA-N
XLogP2.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 62347454
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
3-methyl-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 55065593
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile (CID 115468047) is 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile is CC(C)NCCOc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is XLMFDOLHYKNUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-9(2)18-5-6-19-12-4-3-10(8-17)7-11(12)13(14,15)16/h3-4,7,9,18H,5-6H2,1-2H3.
What are the key properties of 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115468047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).