1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane

C12H20BrF3O — CID 82790058

IUPAC1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane
SMILESFC(F)(F)CCCOCC1(CBr)CCCCC1
InChIInChI=1S/C12H20BrF3O/c13-9-11(5-2-1-3-6-11)10-17-8-4-7-12(14,15)16/h1-10H2
InChIKeyCHCCVWVYAGZDEK-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.69
Rot. Bonds6

About 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane

1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane (PubChem CID 82790058) has the molecular formula C12H20BrF3O and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane
PubChem CID82790058
Molecular FormulaC12H20BrF3O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane
SMILESFC(F)(F)CCCOCC1(CBr)CCCCC1
InChIInChI=1S/C12H20BrF3O/c13-9-11(5-2-1-3-6-11)10-17-8-4-7-12(14,15)16/h1-10H2
InChIKeyCHCCVWVYAGZDEK-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane (CID 82790058) is 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane is FC(F)(F)CCCOCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane?
The InChIKey is CHCCVWVYAGZDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3O/c13-9-11(5-2-1-3-6-11)10-17-8-4-7-12(14,15)16/h1-10H2.
What are the key properties of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane?
1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane has a molecular weight of 317.19 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cyclohexane is sourced from PubChem (CID 82790058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).