[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate

C21H11ClF6O3 — CID 162555124

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C21H11ClF6O3/c1-10-2-4-11(5-3-10)12-6-14(22)18(15(23)7-12)20(29)30-13-8-16(24)19(17(25)9-13)31-21(26,27)28/h2-9H,1H3
InChIKeyQIVGBFVRXJWUTC-UHFFFAOYSA-N
MW460.76 g/mol
LogP6.85
Rot. Bonds4

About [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate (PubChem CID 162555124) has the molecular formula C21H11ClF6O3 and a molecular weight of 460.76 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
PubChem CID162555124
Molecular FormulaC21H11ClF6O3
Molecular Weight460.76 g/mol
Exact Mass460.03
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C21H11ClF6O3/c1-10-2-4-11(5-3-10)12-6-14(22)18(15(23)7-12)20(29)30-13-8-16(24)19(17(25)9-13)31-21(26,27)28/h2-9H,1H3
InChIKeyQIVGBFVRXJWUTC-UHFFFAOYSA-N
XLogP6.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 58471578
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzoate
CID 58708808
[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
CID 59303977
(4-chloro-3,5-difluorophenyl) 2-chloro-6-fluoro-4-[2-fluoro-4-(4-propyliodanuidylphenyl)phenyl]benzoate
CID 163992953
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
CID 21026826
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-fluorophenyl)benzene
CID 58738459
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-methylphenyl]-1,3,5-trimethylbenzene
CID 58708802
(4-methylphenyl) 5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluorobenzoate
CID 58046317
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
CID 162555892
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
CID 59246888
1,3-diiodo-5-[4-(4-methylphenyl)phenyl]-2-(trifluoromethoxy)benzene
CID 144502294

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate (CID 162555124) is [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate is Cc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate?
The InChIKey is QIVGBFVRXJWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF6O3/c1-10-2-4-11(5-3-10)12-6-14(22)18(15(23)7-12)20(29)30-13-8-16(24)19(17(25)9-13)31-21(26,27)28/h2-9H,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate?
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate has a molecular weight of 460.76 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl] 2-chloro-6-fluoro-4-(4-methylphenyl)benzoate is sourced from PubChem (CID 162555124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).