(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate

C7H9F3O3 — CID 58173753

IUPAC(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-5(11)13-4-6(2,12)7(8,9)10/h3,12H,1,4H2,2H3
InChIKeyJTTZPMXJFGDHBD-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.03
Rot. Bonds3

About (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate

(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate (PubChem CID 58173753) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
PubChem CID58173753
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-5(11)13-4-6(2,12)7(8,9)10/h3,12H,1,4H2,2H3
InChIKeyJTTZPMXJFGDHBD-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.03
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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Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
CID 21049849
2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl prop-2-enoate
CID 151064296
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
[2-[[1,1,1,4,5,5,5-heptafluoro-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-en-2-yl]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90264952
3,3-difluorobutyl prop-2-enoate
CID 139844098
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate;2-methylprop-2-enyl prop-2-enoate;tetrafluoromethane
CID 54085907
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
2,2,3-trihydroxypropyl prop-2-enoate
CID 141124869

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate?
The IUPAC name of (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate (CID 58173753) is (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate.
What is the SMILES notation for (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate?
The canonical SMILES for (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate is C=CC(=O)OCC(C)(O)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate?
The InChIKey is JTTZPMXJFGDHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-3-5(11)13-4-6(2,12)7(8,9)10/h3,12H,1,4H2,2H3.
What are the key properties of (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate?
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate has a molecular weight of 198.14 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate is sourced from PubChem (CID 58173753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).