1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane

C13H23BrF2O — CID 82006367

IUPAC1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCC(F)F)CC1
InChIInChI=1S/C13H23BrF2O/c1-12(2,3)10-4-6-13(9-14,7-5-10)17-8-11(15)16/h10-11H,4-9H2,1-3H3
InChIKeyWZELINKTYPNJSU-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.64
Rot. Bonds4

About 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane (PubChem CID 82006367) has the molecular formula C13H23BrF2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane
PubChem CID82006367
Molecular FormulaC13H23BrF2O
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCC(F)F)CC1
InChIInChI=1S/C13H23BrF2O/c1-12(2,3)10-4-6-13(9-14,7-5-10)17-8-11(15)16/h10-11H,4-9H2,1-3H3
InChIKeyWZELINKTYPNJSU-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.64
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-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane (CID 82006367) is 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane is CC(C)(C)C1CCC(CBr)(OCC(F)F)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane?
The InChIKey is WZELINKTYPNJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrF2O/c1-12(2,3)10-4-6-13(9-14,7-5-10)17-8-11(15)16/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane has a molecular weight of 313.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexane is sourced from PubChem (CID 82006367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).