4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline

C16H15F4NO — CID 118455886

IUPAC4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline
SMILESCC(C)(Oc1ccc(N)cc1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H15F4NO/c1-15(2,22-12-6-4-11(21)5-7-12)10-3-8-13(14(17)9-10)16(18,19)20/h3-9H,21H2,1-2H3
InChIKeyQXXPHYLFKMNSRZ-UHFFFAOYSA-N
MW313.29 g/mol
LogP4.74
Rot. Bonds3

About 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline

4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline (PubChem CID 118455886) has the molecular formula C16H15F4NO and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline
PubChem CID118455886
Molecular FormulaC16H15F4NO
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline
SMILESCC(C)(Oc1ccc(N)cc1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H15F4NO/c1-15(2,22-12-6-4-11(21)5-7-12)10-3-8-13(14(17)9-10)16(18,19)20/h3-9H,21H2,1-2H3
InChIKeyQXXPHYLFKMNSRZ-UHFFFAOYSA-N
XLogP4.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline?
The IUPAC name of 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline (CID 118455886) is 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline.
What is the SMILES notation for 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline?
The canonical SMILES for 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline is CC(C)(Oc1ccc(N)cc1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline?
The InChIKey is QXXPHYLFKMNSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO/c1-15(2,22-12-6-4-11(21)5-7-12)10-3-8-13(14(17)9-10)16(18,19)20/h3-9H,21H2,1-2H3.
What are the key properties of 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline?
4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline has a molecular weight of 313.29 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yloxy]aniline is sourced from PubChem (CID 118455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).