4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline

C17H18F3NO — CID 11109640

IUPAC4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline
SMILESCC(C)(C)c1ccc(N)c(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C17H18F3NO/c1-16(2,3)11-8-9-14(21)13(10-11)12-6-4-5-7-15(12)22-17(18,19)20/h4-10H,21H2,1-3H3
InChIKeyUCCMIJUVCMGBCF-UHFFFAOYSA-N
MW309.33 g/mol
LogP5.13
Rot. Bonds2

About 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline

4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline (PubChem CID 11109640) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline
PubChem CID11109640
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline
SMILESCC(C)(C)c1ccc(N)c(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C17H18F3NO/c1-16(2,3)11-8-9-14(21)13(10-11)12-6-4-5-7-15(12)22-17(18,19)20/h4-10H,21H2,1-3H3
InChIKeyUCCMIJUVCMGBCF-UHFFFAOYSA-N
XLogP5.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.33
LogP ≤ 55.13
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 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline (CID 11109640) is 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline is CC(C)(C)c1ccc(N)c(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline?
The InChIKey is UCCMIJUVCMGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-16(2,3)11-8-9-14(21)13(10-11)12-6-4-5-7-15(12)22-17(18,19)20/h4-10H,21H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline?
4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline has a molecular weight of 309.33 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 11109640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).