1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate

C8F16O3 — CID 174348525

IUPAC1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate
SMILESO=C(OC(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16O3/c9-2(10,1(25)26-8(23,24)6(18,19)20)27-7(21,22)4(13,14)3(11,12)5(15,16)17
InChIKeyVRTBSLNTSVWCPT-UHFFFAOYSA-N
MW448.05 g/mol
LogP4.72
Rot. Bonds6

About 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate

1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate (PubChem CID 174348525) has the molecular formula C8F16O3 and a molecular weight of 448.05 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate
PubChem CID174348525
Molecular FormulaC8F16O3
Molecular Weight448.05 g/mol
Exact Mass447.96
IUPAC Name1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate
SMILESO=C(OC(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16O3/c9-2(10,1(25)26-8(23,24)6(18,19)20)27-7(21,22)4(13,14)3(11,12)5(15,16)17
InChIKeyVRTBSLNTSVWCPT-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.05
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
azane;2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetic acid
CID 175696446
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane
CID 11325674
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]acetyl] 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethaneperoxoate
CID 156700386
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate
CID 15353743
[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 11548624
azanium 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propanoate
CID 138396479
2,2,3,3-tetrafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecoxy)ethoxy]propanoic acid
CID 163324622
sodium 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetate
CID 175696447
1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 134925931
[3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 166849986

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate (CID 174348525) is 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate is O=C(OC(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate?
The InChIKey is VRTBSLNTSVWCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16O3/c9-2(10,1(25)26-8(23,24)6(18,19)20)27-7(21,22)4(13,14)3(11,12)5(15,16)17.
What are the key properties of 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate?
1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate has a molecular weight of 448.05 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate is sourced from PubChem (CID 174348525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).