ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate

C10H7F13O2 — CID 121234535

IUPACethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate
SMILESCCOC(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-3H2,1H3
InChIKeyBVMQJJKZDLWFDQ-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.88
Rot. Bonds5

About ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate

ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate (PubChem CID 121234535) has the molecular formula C10H7F13O2 and a molecular weight of 406.14 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate
PubChem CID121234535
Molecular FormulaC10H7F13O2
Molecular Weight406.14 g/mol
Exact Mass406.02
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate
SMILESCCOC(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-3H2,1H3
InChIKeyBVMQJJKZDLWFDQ-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate (CID 121234535) is ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate is CCOC(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate?
The InChIKey is BVMQJJKZDLWFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O2/c1-2-25-4(24)3-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-3H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate?
ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate has a molecular weight of 406.14 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexanoate is sourced from PubChem (CID 121234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).