4-[3,5-bis(trifluoromethyl)phenoxy]aniline

C14H9F6NO — CID 2741255

IUPAC4-[3,5-bis(trifluoromethyl)phenoxy]aniline
SMILESNc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H9F6NO/c15-13(16,17)8-5-9(14(18,19)20)7-12(6-8)22-11-3-1-10(21)2-4-11/h1-7H,21H2
InChIKeyNVVAZFXYMGPKBC-UHFFFAOYSA-N
MW321.22 g/mol
LogP5.10
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)phenoxy]aniline

4-[3,5-bis(trifluoromethyl)phenoxy]aniline (PubChem CID 2741255) has the molecular formula C14H9F6NO and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenoxy]aniline
PubChem CID2741255
Molecular FormulaC14H9F6NO
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name4-[3,5-bis(trifluoromethyl)phenoxy]aniline
SMILESNc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H9F6NO/c15-13(16,17)8-5-9(14(18,19)20)7-12(6-8)22-11-3-1-10(21)2-4-11/h1-7H,21H2
InChIKeyNVVAZFXYMGPKBC-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': '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-[3,5-bis(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenoxy]aniline (CID 2741255) is 4-[3,5-bis(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenoxy]aniline is Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenoxy]aniline?
The InChIKey is NVVAZFXYMGPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO/c15-13(16,17)8-5-9(14(18,19)20)7-12(6-8)22-11-3-1-10(21)2-4-11/h1-7H,21H2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenoxy]aniline?
4-[3,5-bis(trifluoromethyl)phenoxy]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-[3,5-bis(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 2741255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).