3-phenyl-2-(trifluoromethoxy)aniline

C13H10F3NO — CID 68852161

IUPAC3-phenyl-2-(trifluoromethoxy)aniline
SMILESNc1cccc(-c2ccccc2)c1OC(F)(F)F
InChIInChI=1S/C13H10F3NO/c14-13(15,16)18-12-10(7-4-8-11(12)17)9-5-2-1-3-6-9/h1-8H,17H2
InChIKeyBITMOZBEAIHFBH-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.83
Rot. Bonds2

About 3-phenyl-2-(trifluoromethoxy)aniline

3-phenyl-2-(trifluoromethoxy)aniline (PubChem CID 68852161) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-phenyl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-phenyl-2-(trifluoromethoxy)aniline
PubChem CID68852161
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name3-phenyl-2-(trifluoromethoxy)aniline
SMILESNc1cccc(-c2ccccc2)c1OC(F)(F)F
InChIInChI=1S/C13H10F3NO/c14-13(15,16)18-12-10(7-4-8-11(12)17)9-5-2-1-3-6-9/h1-8H,17H2
InChIKeyBITMOZBEAIHFBH-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.83
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 3-phenyl-2-(trifluoromethoxy)aniline?
The IUPAC name of 3-phenyl-2-(trifluoromethoxy)aniline (CID 68852161) is 3-phenyl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-phenyl-2-(trifluoromethoxy)aniline?
The canonical SMILES for 3-phenyl-2-(trifluoromethoxy)aniline is Nc1cccc(-c2ccccc2)c1OC(F)(F)F.
What is the InChIKey of 3-phenyl-2-(trifluoromethoxy)aniline?
The InChIKey is BITMOZBEAIHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c14-13(15,16)18-12-10(7-4-8-11(12)17)9-5-2-1-3-6-9/h1-8H,17H2.
What are the key properties of 3-phenyl-2-(trifluoromethoxy)aniline?
3-phenyl-2-(trifluoromethoxy)aniline has a molecular weight of 253.22 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 68852161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).