(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate

C12H17F3O3 — CID 23572097

IUPAC(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
SMILESC=C(COC(F)(F)F)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C12H17F3O3/c1-9(8-17-12(13,14)15)10(16)18-11(2)6-4-3-5-7-11/h1,3-8H2,2H3
InChIKeyNCVGJZCYYXBLLN-UHFFFAOYSA-N
MW266.26 g/mol
LogP3.35
Rot. Bonds4

About (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate

(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate (PubChem CID 23572097) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
PubChem CID23572097
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
SMILESC=C(COC(F)(F)F)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C12H17F3O3/c1-9(8-17-12(13,14)15)10(16)18-11(2)6-4-3-5-7-11/h1,3-8H2,2H3
InChIKeyNCVGJZCYYXBLLN-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
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-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate?
The IUPAC name of (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate (CID 23572097) is (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate?
The canonical SMILES for (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate is C=C(COC(F)(F)F)C(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate?
The InChIKey is NCVGJZCYYXBLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-9(8-17-12(13,14)15)10(16)18-11(2)6-4-3-5-7-11/h1,3-8H2,2H3.
What are the key properties of (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate?
(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate has a molecular weight of 266.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate is sourced from PubChem (CID 23572097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).