1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane

C12H18ClF3O2 — CID 12010756

IUPAC1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane
SMILESC=COCC1CCC(COC(F)(F)C(F)Cl)CC1
InChIInChI=1S/C12H18ClF3O2/c1-2-17-7-9-3-5-10(6-4-9)8-18-12(15,16)11(13)14/h2,9-11H,1,3-8H2
InChIKeyQYSPAFWCSLXJMQ-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.10
Rot. Bonds7

About 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane

1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane (PubChem CID 12010756) has the molecular formula C12H18ClF3O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane
PubChem CID12010756
Molecular FormulaC12H18ClF3O2
Molecular Weight286.72 g/mol
Exact Mass286.09
IUPAC Name1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane
SMILESC=COCC1CCC(COC(F)(F)C(F)Cl)CC1
InChIInChI=1S/C12H18ClF3O2/c1-2-17-7-9-3-5-10(6-4-9)8-18-12(15,16)11(13)14/h2,9-11H,1,3-8H2
InChIKeyQYSPAFWCSLXJMQ-UHFFFAOYSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane?
The IUPAC name of 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane (CID 12010756) is 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane.
What is the SMILES notation for 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane?
The canonical SMILES for 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane is C=COCC1CCC(COC(F)(F)C(F)Cl)CC1.
What is the InChIKey of 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane?
The InChIKey is QYSPAFWCSLXJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3O2/c1-2-17-7-9-3-5-10(6-4-9)8-18-12(15,16)11(13)14/h2,9-11H,1,3-8H2.
What are the key properties of 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane?
1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane has a molecular weight of 286.72 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,1,2-trifluoroethoxy)methyl]-4-(ethenoxymethyl)cyclohexane is sourced from PubChem (CID 12010756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).