[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate

C12H17F3O3 — CID 118679863

IUPAC[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C12H17F3O3/c1-3-10(16)18-9-7-5-4-6-8(9)11(2,17)12(13,14)15/h3,8-9,17H,1,4-7H2,2H3
InChIKeySZHGMFJIUIGGHI-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.59
Rot. Bonds3

About [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate

[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate (PubChem CID 118679863) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate
PubChem CID118679863
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1C(C)(O)C(F)(F)F
InChIInChI=1S/C12H17F3O3/c1-3-10(16)18-9-7-5-4-6-8(9)11(2,17)12(13,14)15/h3,8-9,17H,1,4-7H2,2H3
InChIKeySZHGMFJIUIGGHI-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.59
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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate
CID 162555485
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate
CID 58999850
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
CID 166810519
1,1-dicyclohexylethyl prop-2-enoate
CID 23450575
[2-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230505
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
1,1,1-trifluoro-2-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
CID 58330634
tert-butyl prop-2-enoate;cyclohexanol
CID 135319447
11-tricyclo[6.2.1.02,7]undecanyl prop-2-enoate
CID 89290617
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
[2-(1-hydroxyethoxy)cyclohexyl] 2-(2-prop-2-enoyloxycyclohexyl)oxypropanoate
CID 89484853

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate?
The IUPAC name of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate (CID 118679863) is [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCCC1C(C)(O)C(F)(F)F.
What is the InChIKey of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate?
The InChIKey is SZHGMFJIUIGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-3-10(16)18-9-7-5-4-6-8(9)11(2,17)12(13,14)15/h3,8-9,17H,1,4-7H2,2H3.
What are the key properties of [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate?
[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate has a molecular weight of 266.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 118679863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).