4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline

C14H9F6NO — CID 119006097

IUPAC4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F6NO/c15-13(16,17)9-3-1-8(2-4-9)11-7-10(5-6-12(11)21)22-14(18,19)20/h1-7H,21H2
InChIKeyZIYBZNYANVXZHN-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.85
Rot. Bonds2

About 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline

4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 119006097) has the molecular formula C14H9F6NO and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
PubChem CID119006097
Molecular FormulaC14H9F6NO
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F6NO/c15-13(16,17)9-3-1-8(2-4-9)11-7-10(5-6-12(11)21)22-14(18,19)20/h1-7H,21H2
InChIKeyZIYBZNYANVXZHN-UHFFFAOYSA-N
XLogP4.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.85
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-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline (CID 119006097) is 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline is Nc1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is ZIYBZNYANVXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO/c15-13(16,17)9-3-1-8(2-4-9)11-7-10(5-6-12(11)21)22-14(18,19)20/h1-7H,21H2.
What are the key properties of 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline?
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 321.22 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 119006097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).