[2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

C16H14F12O2 — CID 87940783

IUPAC[2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CC2CC1CC2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F12O2/c1-6(13(19,20)21)10(29)30-11(2)5-7-3-8(11)4-9(7)12(17,18)14(22,23)15(24,25)16(26,27)28/h7-9H,1,3-5H2,2H3
InChIKeyBOTZYTKMFXGFDA-UHFFFAOYSA-N
MW466.26 g/mol
LogP5.92
Rot. Bonds5

About [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

[2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87940783) has the molecular formula C16H14F12O2 and a molecular weight of 466.26 g/mol. Its IUPAC name is [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87940783
Molecular FormulaC16H14F12O2
Molecular Weight466.26 g/mol
Exact Mass466.08
IUPAC Name[2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CC2CC1CC2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F12O2/c1-6(13(19,20)21)10(29)30-11(2)5-7-3-8(11)4-9(7)12(17,18)14(22,23)15(24,25)16(26,27)28/h7-9H,1,3-5H2,2H3
InChIKeyBOTZYTKMFXGFDA-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.26
LogP ≤ 55.92
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (CID 87940783) is [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CC2CC1CC2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is BOTZYTKMFXGFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F12O2/c1-6(13(19,20)21)10(29)30-11(2)5-7-3-8(11)4-9(7)12(17,18)14(22,23)15(24,25)16(26,27)28/h7-9H,1,3-5H2,2H3.
What are the key properties of [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
[2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 466.26 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87940783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).