bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate

C20H22F8O6 — CID 87268876

IUPACbis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(F)(OC(=O)c1ccccc1C(=O)OC(F)(OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H22F8O6/c1-15(2,3)33-19(27,17(21,22)23)31-13(29)11-9-7-8-10-12(11)14(30)32-20(28,18(24,25)26)34-16(4,5)6/h7-10H,1-6H3
InChIKeyPVASWWKTCBPENJ-UHFFFAOYSA-N
MW510.37 g/mol
LogP6.00
Rot. Bonds6

About bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate

bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate (PubChem CID 87268876) has the molecular formula C20H22F8O6 and a molecular weight of 510.37 g/mol. Its IUPAC name is bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate
PubChem CID87268876
Molecular FormulaC20H22F8O6
Molecular Weight510.37 g/mol
Exact Mass510.13
IUPAC Namebis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(F)(OC(=O)c1ccccc1C(=O)OC(F)(OC(C)(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H22F8O6/c1-15(2,3)33-19(27,17(21,22)23)31-13(29)11-9-7-8-10-12(11)14(30)32-20(28,18(24,25)26)34-16(4,5)6/h7-10H,1-6H3
InChIKeyPVASWWKTCBPENJ-UHFFFAOYSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate
CID 154071132
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456
2-(2-hydroxybenzoyl)oxypropan-2-yl 2-hydroxybenzoate
CID 154331756
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 166453104
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate
CID 156684900
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227

Frequently Asked Questions

What is the IUPAC name of bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate (CID 87268876) is bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate is CC(C)(C)OC(F)(OC(=O)c1ccccc1C(=O)OC(F)(OC(C)(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate?
The InChIKey is PVASWWKTCBPENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F8O6/c1-15(2,3)33-19(27,17(21,22)23)31-13(29)11-9-7-8-10-12(11)14(30)32-20(28,18(24,25)26)34-16(4,5)6/h7-10H,1-6H3.
What are the key properties of bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate?
bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate has a molecular weight of 510.37 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 87268876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).