ethyl 5,5-difluorohexanoate

C8H14F2O2 — CID 50998691

IUPACethyl 5,5-difluorohexanoate
SMILESCCOC(=O)CCCC(C)(F)F
InChIInChI=1S/C8H14F2O2/c1-3-12-7(11)5-4-6-8(2,9)10/h3-6H2,1-2H3
InChIKeyHRPQITWESCANBX-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.38
Rot. Bonds5

About ethyl 5,5-difluorohexanoate

ethyl 5,5-difluorohexanoate (PubChem CID 50998691) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is ethyl 5,5-difluorohexanoate.

Molecular Properties

Compound Nameethyl 5,5-difluorohexanoate
PubChem CID50998691
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Nameethyl 5,5-difluorohexanoate
SMILESCCOC(=O)CCCC(C)(F)F
InChIInChI=1S/C8H14F2O2/c1-3-12-7(11)5-4-6-8(2,9)10/h3-6H2,1-2H3
InChIKeyHRPQITWESCANBX-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluorohexanoate?
The IUPAC name of ethyl 5,5-difluorohexanoate (CID 50998691) is ethyl 5,5-difluorohexanoate.
What is the SMILES notation for ethyl 5,5-difluorohexanoate?
The canonical SMILES for ethyl 5,5-difluorohexanoate is CCOC(=O)CCCC(C)(F)F.
What is the InChIKey of ethyl 5,5-difluorohexanoate?
The InChIKey is HRPQITWESCANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-3-12-7(11)5-4-6-8(2,9)10/h3-6H2,1-2H3.
What are the key properties of ethyl 5,5-difluorohexanoate?
ethyl 5,5-difluorohexanoate has a molecular weight of 180.19 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluorohexanoate is sourced from PubChem (CID 50998691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).