4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline

C16H17F3N2O — CID 162644680

IUPAC4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESNCCOc1ccc(Cc2ccc(N)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O/c17-16(18,19)15-10-14(22-8-7-20)6-3-12(15)9-11-1-4-13(21)5-2-11/h1-6,10H,7-9,20-21H2
InChIKeyYWPLEWGQWULTHY-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.22
Rot. Bonds5

About 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline

4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 162644680) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID162644680
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESNCCOc1ccc(Cc2ccc(N)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O/c17-16(18,19)15-10-14(22-8-7-20)6-3-12(15)9-11-1-4-13(21)5-2-11/h1-6,10H,7-9,20-21H2
InChIKeyYWPLEWGQWULTHY-UHFFFAOYSA-N
XLogP3.22
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline (CID 162644680) is 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline is NCCOc1ccc(Cc2ccc(N)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is YWPLEWGQWULTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c17-16(18,19)15-10-14(22-8-7-20)6-3-12(15)9-11-1-4-13(21)5-2-11/h1-6,10H,7-9,20-21H2.
What are the key properties of 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline?
4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 310.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 162644680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).