4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile

C11H11F3N2O — CID 43138498

IUPAC4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCOCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c1-17-5-4-16-9-3-2-8(7-15)10(6-9)11(12,13)14/h2-3,6,16H,4-5H2,1H3
InChIKeyLHURDIPWKNVQPJ-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.64
Rot. Bonds4

About 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile

4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43138498) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID43138498
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCOCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c1-17-5-4-16-9-3-2-8(7-15)10(6-9)11(12,13)14/h2-3,6,16H,4-5H2,1H3
InChIKeyLHURDIPWKNVQPJ-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile (CID 43138498) is 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile is COCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is LHURDIPWKNVQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-17-5-4-16-9-3-2-8(7-15)10(6-9)11(12,13)14/h2-3,6,16H,4-5H2,1H3.
What are the key properties of 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile?
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 244.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).