4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile

C11H11F3N2O — CID 113315524

IUPAC4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
SMILESCNCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-16-4-5-17-10-3-2-8(7-15)6-9(10)11(12,13)14/h2-3,6,16H,4-5H2,1H3
InChIKeyFUWALVYCEAPVRR-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.18
Rot. Bonds4

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

4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 113315524) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID113315524
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
SMILESCNCCOc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-16-4-5-17-10-3-2-8(7-15)6-9(10)11(12,13)14/h2-3,6,16H,4-5H2,1H3
InChIKeyFUWALVYCEAPVRR-UHFFFAOYSA-N
XLogP2.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.18
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-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
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-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile (CID 113315524) is 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile is CNCCOc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is FUWALVYCEAPVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-16-4-5-17-10-3-2-8(7-15)6-9(10)11(12,13)14/h2-3,6,16H,4-5H2,1H3.
What are the key properties of 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 244.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 113315524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).