[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate

C14H18F6O3 — CID 58999842

IUPAC[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H18F6O3/c1-9(2)10(21)23-11(6-4-3-5-7-11)8-12(22,13(15,16)17)14(18,19)20/h22H,1,3-8H2,2H3
InChIKeySZGMEXUMNVEHPV-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.05
Rot. Bonds4

About [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate

[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58999842) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate
PubChem CID58999842
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H18F6O3/c1-9(2)10(21)23-11(6-4-3-5-7-11)8-12(22,13(15,16)17)14(18,19)20/h22H,1,3-8H2,2H3
InChIKeySZGMEXUMNVEHPV-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.05
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 [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate (CID 58999842) is [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is SZGMEXUMNVEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c1-9(2)10(21)23-11(6-4-3-5-7-11)8-12(22,13(15,16)17)14(18,19)20/h22H,1,3-8H2,2H3.
What are the key properties of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate?
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 348.28 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58999842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).