(4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate

C10H13F3O2 — CID 564661

IUPAC(4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate
SMILESCC1=CCC(COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c1-7-2-4-8(5-3-7)6-15-9(14)10(11,12)13/h2,8H,3-6H2,1H3
InChIKeyNXXKSTGMPHBGRJ-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.84
Rot. Bonds2

About (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate

(4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate (PubChem CID 564661) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate
PubChem CID564661
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name(4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate
SMILESCC1=CCC(COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c1-7-2-4-8(5-3-7)6-15-9(14)10(11,12)13/h2,8H,3-6H2,1H3
InChIKeyNXXKSTGMPHBGRJ-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate (CID 564661) is (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate is CC1=CCC(COC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate?
The InChIKey is NXXKSTGMPHBGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-7-2-4-8(5-3-7)6-15-9(14)10(11,12)13/h2,8H,3-6H2,1H3.
What are the key properties of (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate?
(4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate has a molecular weight of 222.21 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohex-3-en-1-yl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 564661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).