[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate

C14H18F6O3 — CID 166816208

IUPAC[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCCC(CC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H18F6O3/c1-2-11(21)23-8-10-5-3-4-9(6-10)7-12(22,13(15,16)17)14(18,19)20/h2,9-10,22H,1,3-8H2
InChIKeyCHIMSAZEOBTWNP-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.77
Rot. Bonds5

About [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate

[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate (PubChem CID 166816208) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate
PubChem CID166816208
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CCCC(CC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H18F6O3/c1-2-11(21)23-8-10-5-3-4-9(6-10)7-12(22,13(15,16)17)14(18,19)20/h2,9-10,22H,1,3-8H2
InChIKeyCHIMSAZEOBTWNP-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate?
The IUPAC name of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate (CID 166816208) is [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate is C=CC(=O)OCC1CCCC(CC(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate?
The InChIKey is CHIMSAZEOBTWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c1-2-11(21)23-8-10-5-3-4-9(6-10)7-12(22,13(15,16)17)14(18,19)20/h2,9-10,22H,1,3-8H2.
What are the key properties of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate?
[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate has a molecular weight of 348.28 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 166816208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).