2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline

C20H16F3NO — CID 685685

IUPAC2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H16F3NO/c21-20(22,23)16-10-11-19(17(24)13-16)25-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13H,12,24H2
InChIKeyDUVWLKNTAKUSOV-UHFFFAOYSA-N
MW343.35 g/mol
LogP5.67
Rot. Bonds4

About 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline

2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline (PubChem CID 685685) has the molecular formula C20H16F3NO and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline
PubChem CID685685
Molecular FormulaC20H16F3NO
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H16F3NO/c21-20(22,23)16-10-11-19(17(24)13-16)25-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13H,12,24H2
InChIKeyDUVWLKNTAKUSOV-UHFFFAOYSA-N
XLogP5.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline (CID 685685) is 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline?
The InChIKey is DUVWLKNTAKUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO/c21-20(22,23)16-10-11-19(17(24)13-16)25-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13H,12,24H2.
What are the key properties of 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline?
2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline has a molecular weight of 343.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 685685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).