1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane

C10H16BrF3O — CID 62107097

IUPAC1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC1CCC(CBr)(OCC(F)(F)F)CC1
InChIInChI=1S/C10H16BrF3O/c1-8-2-4-9(6-11,5-3-8)15-7-10(12,13)14/h8H,2-7H2,1H3
InChIKeyFTHDPCWYIFSDOC-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.91
Rot. Bonds3

About 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane

1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 62107097) has the molecular formula C10H16BrF3O and a molecular weight of 289.13 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID62107097
Molecular FormulaC10H16BrF3O
Molecular Weight289.13 g/mol
Exact Mass288.03
IUPAC Name1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC1CCC(CBr)(OCC(F)(F)F)CC1
InChIInChI=1S/C10H16BrF3O/c1-8-2-4-9(6-11,5-3-8)15-7-10(12,13)14/h8H,2-7H2,1H3
InChIKeyFTHDPCWYIFSDOC-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane (CID 62107097) is 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane is CC1CCC(CBr)(OCC(F)(F)F)CC1.
What is the InChIKey of 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is FTHDPCWYIFSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O/c1-8-2-4-9(6-11,5-3-8)15-7-10(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 289.13 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 62107097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).