[3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate

C12H17F3O2 — CID 118894903

IUPAC[3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)CC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3O2/c1-7(2)11(16)17-10-5-8(3)4-9(6-10)12(13,14)15/h8-10H,1,4-6H2,2-3H3
InChIKeyTYFAKGBVXDBGNO-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.47
Rot. Bonds2

About [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate

[3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 118894903) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID118894903
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name[3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)CC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3O2/c1-7(2)11(16)17-10-5-8(3)4-9(6-10)12(13,14)15/h8-10H,1,4-6H2,2-3H3
InChIKeyTYFAKGBVXDBGNO-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate (CID 118894903) is [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C)CC(C(F)(F)F)C1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is TYFAKGBVXDBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-7(2)11(16)17-10-5-8(3)4-9(6-10)12(13,14)15/h8-10H,1,4-6H2,2-3H3.
What are the key properties of [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate?
[3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 250.26 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118894903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).