2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride

C11H5Cl3F6O3 — CID 20530643

IUPAC2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl
InChIInChI=1S/C11H5Cl3F6O3/c12-7(21)5-2-1-4(22-10(17,18)8(13)15)3-6(5)23-11(19,20)9(14)16/h1-3,8-9H
InChIKeyQTTNZSCOKJOKOM-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.08
Rot. Bonds7

About 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride

2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride (PubChem CID 20530643) has the molecular formula C11H5Cl3F6O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride.

Molecular Properties

Compound Name2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
PubChem CID20530643
Molecular FormulaC11H5Cl3F6O3
Molecular Weight405.51 g/mol
Exact Mass403.92
IUPAC Name2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
SMILESO=C(Cl)c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl
InChIInChI=1S/C11H5Cl3F6O3/c12-7(21)5-2-1-4(22-10(17,18)8(13)15)3-6(5)23-11(19,20)9(14)16/h1-3,8-9H
InChIKeyQTTNZSCOKJOKOM-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxybenzoyl chloride
CID 154248299
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 162396628
bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper
CID 54727832
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate
CID 59543266
4-[(2R)-2-chloro-1,1,2-trifluoroethoxy]phenol
CID 26596565
2-bromo-4-(2-chloro-1,1,2-trifluoroethoxy)phenol
CID 13228506
4-hydroxy-2-(trifluoromethoxy)benzoyl chloride
CID 134639001
2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline
CID 44717352
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
CID 174777244
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003
4-chloro-2-(difluoromethoxy)benzoyl chloride
CID 131010858

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride?
The IUPAC name of 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride (CID 20530643) is 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride.
What is the SMILES notation for 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride?
The canonical SMILES for 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride is O=C(Cl)c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl.
What is the InChIKey of 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride?
The InChIKey is QTTNZSCOKJOKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3F6O3/c12-7(21)5-2-1-4(22-10(17,18)8(13)15)3-6(5)23-11(19,20)9(14)16/h1-3,8-9H.
What are the key properties of 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride?
2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride has a molecular weight of 405.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride is sourced from PubChem (CID 20530643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).