[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate

C11H9F11O2 — CID 2776195

IUPAC[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O2/c1-5(2)6(23)24-4-3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h1,3-4H2,2H3
InChIKeyJTEKNLSWXJADLG-UHFFFAOYSA-N
MW382.17 g/mol
LogP4.60
Rot. Bonds6

About [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate

[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate (PubChem CID 2776195) has the molecular formula C11H9F11O2 and a molecular weight of 382.17 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
PubChem CID2776195
Molecular FormulaC11H9F11O2
Molecular Weight382.17 g/mol
Exact Mass382.04
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F11O2/c1-5(2)6(23)24-4-3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h1,3-4H2,2H3
InChIKeyJTEKNLSWXJADLG-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate 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

Tridecafluorohexylethyl methacrylate
CID 75066
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester
CID 160606
Octafluoropentyl methacrylate
CID 67739
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester
CID 74534
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl methacrylate
CID 77532
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl methacrylate
CID 102170
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl methacrylate
CID 102236
2,2,3,4,4,4-Hexafluorobutyl methacrylate
CID 549772
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl ester
CID 78675
3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl methacrylate
CID 84812
2-(Perfluorodecyl)ethyl methacrylate
CID 102214
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl methacrylate
CID 111129

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate (CID 2776195) is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
The InChIKey is JTEKNLSWXJADLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F11O2/c1-5(2)6(23)24-4-3-7(12,13)9(15,16)8(14,10(17,18)19)11(20,21)22/h1,3-4H2,2H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate?
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate has a molecular weight of 382.17 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 2776195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).