[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate

C13H17F7O2 — CID 90253905

IUPAC[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c1-5-6-10(4,22-9(21)8(2)3)7-11(14,12(15,16)17)13(18,19)20/h2,5-7H2,1,3-4H3
InChIKeyPTBQGZOBONGUGG-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.89
Rot. Bonds6

About [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate

[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate (PubChem CID 90253905) has the molecular formula C13H17F7O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
PubChem CID90253905
Molecular FormulaC13H17F7O2
Molecular Weight338.26 g/mol
Exact Mass338.11
IUPAC Name[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c1-5-6-10(4,22-9(21)8(2)3)7-11(14,12(15,16)17)13(18,19)20/h2,5-7H2,1,3-4H3
InChIKeyPTBQGZOBONGUGG-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
CID 22041923
(2-methyl-1-methylsulfanylbutan-2-yl) 2-methylprop-2-enoate
CID 20643704
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
4-methylheptan-4-yl acetate
CID 58165665
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 142740375
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776

Frequently Asked Questions

What is the IUPAC name of [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate (CID 90253905) is [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
The InChIKey is PTBQGZOBONGUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O2/c1-5-6-10(4,22-9(21)8(2)3)7-11(14,12(15,16)17)13(18,19)20/h2,5-7H2,1,3-4H3.
What are the key properties of [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate has a molecular weight of 338.26 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 90253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).