3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline

C13H7Cl2F4NO — CID 14100727

IUPAC3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc(Cl)c(Oc2cccc(C(F)(F)F)c2)c(Cl)c1F
InChIInChI=1S/C13H7Cl2F4NO/c14-8-5-9(20)11(16)10(15)12(8)21-7-3-1-2-6(4-7)13(17,18)19/h1-5H,20H2
InChIKeyQAYOKLIEJXFJGV-UHFFFAOYSA-N
MW340.10 g/mol
LogP5.53
Rot. Bonds2

About 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline

3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline (PubChem CID 14100727) has the molecular formula C13H7Cl2F4NO and a molecular weight of 340.10 g/mol. Its IUPAC name is 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline
PubChem CID14100727
Molecular FormulaC13H7Cl2F4NO
Molecular Weight340.10 g/mol
Exact Mass338.98
IUPAC Name3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline
SMILESNc1cc(Cl)c(Oc2cccc(C(F)(F)F)c2)c(Cl)c1F
InChIInChI=1S/C13H7Cl2F4NO/c14-8-5-9(20)11(16)10(15)12(8)21-7-3-1-2-6(4-7)13(17,18)19/h1-5H,20H2
InChIKeyQAYOKLIEJXFJGV-UHFFFAOYSA-N
XLogP5.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.10
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline (CID 14100727) is 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline is Nc1cc(Cl)c(Oc2cccc(C(F)(F)F)c2)c(Cl)c1F.
What is the InChIKey of 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline?
The InChIKey is QAYOKLIEJXFJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F4NO/c14-8-5-9(20)11(16)10(15)12(8)21-7-3-1-2-6(4-7)13(17,18)19/h1-5H,20H2.
What are the key properties of 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline?
3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline has a molecular weight of 340.10 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-fluoro-4-[3-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 14100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).