methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate

C10H13F3O2 — CID 164905778

IUPACmethyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate
SMILESCOC(=O)/C=C1\CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13/h6,8H,2-5H2,1H3/b7-6+
InChIKeyIYHZYAYEUSIPRY-VOTSOKGWSA-N
MW222.21 g/mol
LogP2.84
Rot. Bonds1

About methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate

methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate (PubChem CID 164905778) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate
PubChem CID164905778
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Namemethyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate
SMILESCOC(=O)/C=C1\CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13/h6,8H,2-5H2,1H3/b7-6+
InChIKeyIYHZYAYEUSIPRY-VOTSOKGWSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.84
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 methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate (CID 164905778) is methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate is COC(=O)/C=C1\CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate?
The InChIKey is IYHZYAYEUSIPRY-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13/h6,8H,2-5H2,1H3/b7-6+.
What are the key properties of methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate?
methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate has a molecular weight of 222.21 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-(trifluoromethyl)cyclohexylidene]acetate is sourced from PubChem (CID 164905778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).