diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

C15H20F6O4 — CID 162400950

IUPACdiethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CC(F)(F)F)C(CC(F)(F)F)C1
InChIInChI=1S/C15H20F6O4/c1-3-24-11(22)13(12(23)25-4-2)5-9(7-14(16,17)18)10(6-13)8-15(19,20)21/h9-10H,3-8H2,1-2H3
InChIKeyIDNMFTQPEQOASQ-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.03
Rot. Bonds6

About diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 162400950) has the molecular formula C15H20F6O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
PubChem CID162400950
Molecular FormulaC15H20F6O4
Molecular Weight378.31 g/mol
Exact Mass378.13
IUPAC Namediethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CC(F)(F)F)C(CC(F)(F)F)C1
InChIInChI=1S/C15H20F6O4/c1-3-24-11(22)13(12(23)25-4-2)5-9(7-14(16,17)18)10(6-13)8-15(19,20)21/h9-10H,3-8H2,1-2H3
InChIKeyIDNMFTQPEQOASQ-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylic Acid
CID 2775842
Diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate
CID 101261242
Diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate
CID 134918830
Diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate
CID 134918963
Diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate
CID 154713324
Diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
CID 154714208
Diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
CID 154714831
3-[2-(Fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
CID 154714874
Diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate
CID 162402155
Diethyl 2-cyclopentyl-2-ethylmalonate
CID 57267306
Diethyl 2-cyclopentyl-2-methylmalonate
CID 68012188
cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate
CID 15385732

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (CID 162400950) is diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(CC(F)(F)F)C(CC(F)(F)F)C1.
What is the InChIKey of diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is IDNMFTQPEQOASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O4/c1-3-24-11(22)13(12(23)25-4-2)5-9(7-14(16,17)18)10(6-13)8-15(19,20)21/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 378.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 162400950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).