1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

C15H26BrF3O — CID 63471090

IUPAC1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCC(C)(C)C1CCC(Br)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C15H26BrF3O/c1-14(2,3)12-6-7-13(16)11(9-12)5-4-8-20-10-15(17,18)19/h11-13H,4-10H2,1-3H3
InChIKeyCBKTYSYGQJPGLX-UHFFFAOYSA-N
MW359.27 g/mol
LogP5.57
Rot. Bonds5

About 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (PubChem CID 63471090) has the molecular formula C15H26BrF3O and a molecular weight of 359.27 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
PubChem CID63471090
Molecular FormulaC15H26BrF3O
Molecular Weight359.27 g/mol
Exact Mass358.11
IUPAC Name1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCC(C)(C)C1CCC(Br)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C15H26BrF3O/c1-14(2,3)12-6-7-13(16)11(9-12)5-4-8-20-10-15(17,18)19/h11-13H,4-10H2,1-3H3
InChIKeyCBKTYSYGQJPGLX-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.27
LogP ≤ 55.57
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-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The IUPAC name of 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (CID 63471090) is 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.
What is the SMILES notation for 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The canonical SMILES for 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is CC(C)(C)C1CCC(Br)C(CCCOCC(F)(F)F)C1.
What is the InChIKey of 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The InChIKey is CBKTYSYGQJPGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrF3O/c1-14(2,3)12-6-7-13(16)11(9-12)5-4-8-20-10-15(17,18)19/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane has a molecular weight of 359.27 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is sourced from PubChem (CID 63471090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).