4-phenoxy-2,3-bis(trifluoromethyl)aniline

C14H9F6NO — CID 57146351

IUPAC4-phenoxy-2,3-bis(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccccc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H9F6NO/c15-13(16,17)11-9(21)6-7-10(12(11)14(18,19)20)22-8-4-2-1-3-5-8/h1-7H,21H2
InChIKeyZROBYNGRZAYHBK-UHFFFAOYSA-N
MW321.22 g/mol
LogP5.10
Rot. Bonds2

About 4-phenoxy-2,3-bis(trifluoromethyl)aniline

4-phenoxy-2,3-bis(trifluoromethyl)aniline (PubChem CID 57146351) has the molecular formula C14H9F6NO and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-phenoxy-2,3-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-phenoxy-2,3-bis(trifluoromethyl)aniline
PubChem CID57146351
Molecular FormulaC14H9F6NO
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name4-phenoxy-2,3-bis(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccccc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H9F6NO/c15-13(16,17)11-9(21)6-7-10(12(11)14(18,19)20)22-8-4-2-1-3-5-8/h1-7H,21H2
InChIKeyZROBYNGRZAYHBK-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.22
LogP ≤ 55.10
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-phenoxy-2,3-bis(trifluoromethyl)aniline?
The IUPAC name of 4-phenoxy-2,3-bis(trifluoromethyl)aniline (CID 57146351) is 4-phenoxy-2,3-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-phenoxy-2,3-bis(trifluoromethyl)aniline is Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
The InChIKey is ZROBYNGRZAYHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO/c15-13(16,17)11-9(21)6-7-10(12(11)14(18,19)20)22-8-4-2-1-3-5-8/h1-7H,21H2.
What are the key properties of 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
4-phenoxy-2,3-bis(trifluoromethyl)aniline has a molecular weight of 321.22 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-2,3-bis(trifluoromethyl)aniline is sourced from PubChem (CID 57146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).