1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate

C13H10F10O2 — CID 175158553

IUPAC1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
SMILESCCOC(=O)c1ccccc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10O2.C4F10/c1-2-11-9(10)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)14/h3-7H,2H2,1H3;
InChIKeyWRFNPYIMYARYQH-UHFFFAOYSA-N
MW388.20 g/mol
LogP5.24
Rot. Bonds3

About 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate

1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate (PubChem CID 175158553) has the molecular formula C13H10F10O2 and a molecular weight of 388.20 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
PubChem CID175158553
Molecular FormulaC13H10F10O2
Molecular Weight388.20 g/mol
Exact Mass388.05
IUPAC Name1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
SMILESCCOC(=O)c1ccccc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10O2.C4F10/c1-2-11-9(10)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)14/h3-7H,2H2,1H3;
InChIKeyWRFNPYIMYARYQH-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.20
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 158970570
CID 158970570
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
ethyl benzoate;phthalic acid
CID 159584831
ethyl benzoate;sulfuryl dichloride
CID 159512060
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(1,1,1,3,3-pentafluoro-2-hydroxy-4-oxo-4-phenylbutan-2-yl)benzoate
CID 71505976
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
ethyl 4-[dimethyl(phenyl)silyl]benzoate
CID 86233969
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate?
The IUPAC name of 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate (CID 175158553) is 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate is CCOC(=O)c1ccccc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate?
The InChIKey is WRFNPYIMYARYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C4F10/c1-2-11-9(10)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)14/h3-7H,2H2,1H3;.
What are the key properties of 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate?
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate has a molecular weight of 388.20 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate is sourced from PubChem (CID 175158553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).