3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride

C14H5Cl4F3O2 — CID 21463663

IUPAC3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride
SMILESO=C(Cl)c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H5Cl4F3O2/c15-8-3-6(13(18)22)1-2-11(8)23-12-9(16)4-7(5-10(12)17)14(19,20)21/h1-5H
InChIKeyXULAMPSKDUCXLJ-UHFFFAOYSA-N
MW404.00 g/mol
LogP6.84
Rot. Bonds3

About 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride

3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride (PubChem CID 21463663) has the molecular formula C14H5Cl4F3O2 and a molecular weight of 404.00 g/mol. Its IUPAC name is 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride.

Molecular Properties

Compound Name3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride
PubChem CID21463663
Molecular FormulaC14H5Cl4F3O2
Molecular Weight404.00 g/mol
Exact Mass401.90
IUPAC Name3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride
SMILESO=C(Cl)c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H5Cl4F3O2/c15-8-3-6(13(18)22)1-2-11(8)23-12-9(16)4-7(5-10(12)17)14(19,20)21/h1-5H
InChIKeyXULAMPSKDUCXLJ-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride?
The IUPAC name of 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride (CID 21463663) is 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride.
What is the SMILES notation for 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride?
The canonical SMILES for 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride is O=C(Cl)c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride?
The InChIKey is XULAMPSKDUCXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl4F3O2/c15-8-3-6(13(18)22)1-2-11(8)23-12-9(16)4-7(5-10(12)17)14(19,20)21/h1-5H.
What are the key properties of 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride?
3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride has a molecular weight of 404.00 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]benzoyl chloride is sourced from PubChem (CID 21463663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).