bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate

C16H6Cl2F6O4 — CID 118592938

IUPACbis[4-chloro-2-(trifluoromethyl)phenyl] oxalate
SMILESO=C(Oc1ccc(Cl)cc1C(F)(F)F)C(=O)Oc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H6Cl2F6O4/c17-7-1-3-11(9(5-7)15(19,20)21)27-13(25)14(26)28-12-4-2-8(18)6-10(12)16(22,23)24/h1-6H
InChIKeyKGFZGBPLQZGBRF-UHFFFAOYSA-N
MW447.11 g/mol
LogP5.54
Rot. Bonds2

About bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate

bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate (PubChem CID 118592938) has the molecular formula C16H6Cl2F6O4 and a molecular weight of 447.11 g/mol. Its IUPAC name is bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[4-chloro-2-(trifluoromethyl)phenyl] oxalate
PubChem CID118592938
Molecular FormulaC16H6Cl2F6O4
Molecular Weight447.11 g/mol
Exact Mass445.95
IUPAC Namebis[4-chloro-2-(trifluoromethyl)phenyl] oxalate
SMILESO=C(Oc1ccc(Cl)cc1C(F)(F)F)C(=O)Oc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H6Cl2F6O4/c17-7-1-3-11(9(5-7)15(19,20)21)27-13(25)14(26)28-12-4-2-8(18)6-10(12)16(22,23)24/h1-6H
InChIKeyKGFZGBPLQZGBRF-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.11
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
4-chloro-2-(trifluoromethyl)benzamide;dihydrochloride
CID 22563807
(2-fluorophenyl) N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 3642626
4-chloro-2-(trifluoromethyl)benzenesulfinic acid
CID 114287110
3-[4-chloro-2-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl iodide
CID 89079826
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821
[4-chloro-2-(trifluoromethyl)phenyl] N-methyl-N-[3-(tetrazol-1-yl)phenyl]carbamate
CID 91063375
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354
4-chloro-N-methoxy-N-methyl-2-(trifluoromethyl)benzamide
CID 162570663
methyl 6-[[4-chloro-2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate
CID 155153757
3-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738006

Frequently Asked Questions

What is the IUPAC name of bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate?
The IUPAC name of bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate (CID 118592938) is bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate.
What is the SMILES notation for bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate?
The canonical SMILES for bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate is O=C(Oc1ccc(Cl)cc1C(F)(F)F)C(=O)Oc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate?
The InChIKey is KGFZGBPLQZGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Cl2F6O4/c17-7-1-3-11(9(5-7)15(19,20)21)27-13(25)14(26)28-12-4-2-8(18)6-10(12)16(22,23)24/h1-6H.
What are the key properties of bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate?
bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate has a molecular weight of 447.11 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate is sourced from PubChem (CID 118592938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).