triethyl 1,1-difluoropentane-1,3,5-tricarboxylate

C14H22F2O6 — CID 134837473

IUPACtriethyl 1,1-difluoropentane-1,3,5-tricarboxylate
SMILESCCOC(=O)CCC(CC(F)(F)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22F2O6/c1-4-20-11(17)8-7-10(12(18)21-5-2)9-14(15,16)13(19)22-6-3/h10H,4-9H2,1-3H3
InChIKeyRMQLAHQGLSVLMG-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.10
Rot. Bonds10

About triethyl 1,1-difluoropentane-1,3,5-tricarboxylate

triethyl 1,1-difluoropentane-1,3,5-tricarboxylate (PubChem CID 134837473) has the molecular formula C14H22F2O6 and a molecular weight of 324.32 g/mol. Its IUPAC name is triethyl 1,1-difluoropentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1,1-difluoropentane-1,3,5-tricarboxylate
PubChem CID134837473
Molecular FormulaC14H22F2O6
Molecular Weight324.32 g/mol
Exact Mass324.14
IUPAC Nametriethyl 1,1-difluoropentane-1,3,5-tricarboxylate
SMILESCCOC(=O)CCC(CC(F)(F)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22F2O6/c1-4-20-11(17)8-7-10(12(18)21-5-2)9-14(15,16)13(19)22-6-3/h10H,4-9H2,1-3H3
InChIKeyRMQLAHQGLSVLMG-UHFFFAOYSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 1,1-difluoropentane-1,3,5-tricarboxylate?
The IUPAC name of triethyl 1,1-difluoropentane-1,3,5-tricarboxylate (CID 134837473) is triethyl 1,1-difluoropentane-1,3,5-tricarboxylate.
What is the SMILES notation for triethyl 1,1-difluoropentane-1,3,5-tricarboxylate?
The canonical SMILES for triethyl 1,1-difluoropentane-1,3,5-tricarboxylate is CCOC(=O)CCC(CC(F)(F)C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1,1-difluoropentane-1,3,5-tricarboxylate?
The InChIKey is RMQLAHQGLSVLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O6/c1-4-20-11(17)8-7-10(12(18)21-5-2)9-14(15,16)13(19)22-6-3/h10H,4-9H2,1-3H3.
What are the key properties of triethyl 1,1-difluoropentane-1,3,5-tricarboxylate?
triethyl 1,1-difluoropentane-1,3,5-tricarboxylate has a molecular weight of 324.32 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1,1-difluoropentane-1,3,5-tricarboxylate is sourced from PubChem (CID 134837473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).