[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate

C16H15BrF12O4 — CID 118222030

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H15BrF12O4/c1-6(5-17)10(30)33-9-3-7(11(31,13(18,19)20)14(21,22)23)2-8(4-9)12(32,15(24,25)26)16(27,28)29/h7-9,31-32H,1-5H2
InChIKeyDOQNAWXNGUXEOX-UHFFFAOYSA-N
MW579.17 g/mol
LogP4.98
Rot. Bonds5

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate (PubChem CID 118222030) has the molecular formula C16H15BrF12O4 and a molecular weight of 579.17 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
PubChem CID118222030
Molecular FormulaC16H15BrF12O4
Molecular Weight579.17 g/mol
Exact Mass578.00
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H15BrF12O4/c1-6(5-17)10(30)33-9-3-7(11(31,13(18,19)20)14(21,22)23)2-8(4-9)12(32,15(24,25)26)16(27,28)29/h7-9,31-32H,1-5H2
InChIKeyDOQNAWXNGUXEOX-UHFFFAOYSA-N
XLogP4.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.17
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate (CID 118222030) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate?
The InChIKey is DOQNAWXNGUXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF12O4/c1-6(5-17)10(30)33-9-3-7(11(31,13(18,19)20)14(21,22)23)2-8(4-9)12(32,15(24,25)26)16(27,28)29/h7-9,31-32H,1-5H2.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 579.17 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 118222030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).