ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate

C10H5F15O2 — CID 174510530

IUPACethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,9(20,21)22)5(12,13)6(14,15)7(16,17)8(18,19)10(23,24)25/h2H2,1H3
InChIKeyDGFGELCFVZVQSD-UHFFFAOYSA-N
MW442.12 g/mol
LogP4.92
Rot. Bonds6

About ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate

ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate (PubChem CID 174510530) has the molecular formula C10H5F15O2 and a molecular weight of 442.12 g/mol. Its IUPAC name is ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nameethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
PubChem CID174510530
Molecular FormulaC10H5F15O2
Molecular Weight442.12 g/mol
Exact Mass442.01
IUPAC Nameethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
SMILESCCOC(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,9(20,21)22)5(12,13)6(14,15)7(16,17)8(18,19)10(23,24)25/h2H2,1H3
InChIKeyDGFGELCFVZVQSD-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.12
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate with MolForge

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Related Compounds

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
ethyl 3,4,4,5,5,6,6,7,7,7-decafluoro-2-methylidene-3-(trifluoromethyl)heptanoate;ethyl 3,4,4,5,5,5-hexafluoro-2-methylidene-3-(trifluoromethyl)pentanoate
CID 175429588
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
CID 174948160
ethyl 2,2,6,6,7,7,8,8,9,9,9-undecafluorononanoate
CID 19082567
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
CID 141495128
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate?
The IUPAC name of ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate (CID 174510530) is ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate.
What is the SMILES notation for ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate?
The canonical SMILES for ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate is CCOC(=O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate?
The InChIKey is DGFGELCFVZVQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F15O2/c1-2-27-3(26)4(11,9(20,21)22)5(12,13)6(14,15)7(16,17)8(18,19)10(23,24)25/h2H2,1H3.
What are the key properties of ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate?
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate has a molecular weight of 442.12 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate is sourced from PubChem (CID 174510530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).