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

C11H15F3O2 — CID 22339022

IUPAC(1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCCCC1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-8(11(12,13)14)9(15)16-10(2)6-4-3-5-7-10/h1,3-7H2,2H3
InChIKeyIWOSTSVJZQLIQR-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.37
Rot. Bonds2

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

(1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 22339022) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID22339022
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name(1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCCCC1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-8(11(12,13)14)9(15)16-10(2)6-4-3-5-7-10/h1,3-7H2,2H3
InChIKeyIWOSTSVJZQLIQR-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.37
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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Related Compounds

(Perfluorocyclohexyl)methyl methacrylate
CID 2776050
1-Methylcyclohexyl methacrylate
CID 11586401
[1-(1,1,2,3,3,3-Hexafluoropropyl)cyclopentyl] 2-methylprop-2-enoate
CID 10662252
2-(1,2,2,3,3,4,4,5-Octafluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 11186843
1-Ethylcyclohexyl methacrylate
CID 11367591
(3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate
CID 18739193
(1-Butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
CID 21030531
2-(Trifluoromethyl)acrylic acid 1-methylcyclopentyl ester
CID 21030532
(1-Ethylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
CID 22600962
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 2-methylprop-2-enoate
CID 22620649
[(1,2,2,3,3,4,4,5,5,6-Decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate
CID 22726325
[Cyclohexyl(difluoro)methyl] 2-fluoroprop-2-enoate
CID 23204435

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate (CID 22339022) is (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CCCCC1)C(F)(F)F.
What is the InChIKey of (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is IWOSTSVJZQLIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-8(11(12,13)14)9(15)16-10(2)6-4-3-5-7-10/h1,3-7H2,2H3.
What are the key properties of (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate?
(1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 236.23 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 22339022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).