ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate

C14H24F2O2 — CID 134918829

IUPACethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)(C)CCCC(C)C1(F)F
InChIInChI=1S/C14H24F2O2/c1-6-18-11(17)13(5)12(3,4)9-7-8-10(2)14(13,15)16/h10H,6-9H2,1-5H3
InChIKeyQALWBGRDWUEYJS-UHFFFAOYSA-N
MW262.34 g/mol
LogP4.04
Rot. Bonds2

About ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate

ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate (PubChem CID 134918829) has the molecular formula C14H24F2O2 and a molecular weight of 262.34 g/mol. Its IUPAC name is ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate
PubChem CID134918829
Molecular FormulaC14H24F2O2
Molecular Weight262.34 g/mol
Exact Mass262.17
IUPAC Nameethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)(C)CCCC(C)C1(F)F
InChIInChI=1S/C14H24F2O2/c1-6-18-11(17)13(5)12(3,4)9-7-8-10(2)14(13,15)16/h10H,6-9H2,1-5H3
InChIKeyQALWBGRDWUEYJS-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate 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

3-Methyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid ethyl ester
CID 15751753
Ethyl 2-(trifluoromethyl)decanoate
CID 50917253
Ethyl 2-(trifluoromethyl)octanoate
CID 50917254
2,2,2-Trifluoroethyl 2-methyloctanoate
CID 89945343
Ethyl 3-(2-fluoro-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 138725713
Pentadecafluorooctanoic acid, 2-ethylhexyl ester
CID 91693073
Ethyl 3-cyclohexyl-2,2-difluoropropanoate
CID 10900130
Methyl 2-(2,2,2-trifluoroethyl)octanoate
CID 13902170
Ethyl Cyclohexyl-difluoroacetate
CID 14437988
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
CID 53235971
Ethyl 2,2-difluoro-1-methylcycloheptane-1-carboxylate
CID 85713519
Diethyl 2,2-difluorocycloheptane-1,1-dicarboxylate
CID 85713524

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate (CID 134918829) is ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate is CCOC(=O)C1(C)C(C)(C)CCCC(C)C1(F)F.
What is the InChIKey of ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate?
The InChIKey is QALWBGRDWUEYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O2/c1-6-18-11(17)13(5)12(3,4)9-7-8-10(2)14(13,15)16/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate?
ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate has a molecular weight of 262.34 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate is sourced from PubChem (CID 134918829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).