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

C14H24BrF3O — CID 55192263

IUPAC1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCCCC1CCC(Br)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C14H24BrF3O/c1-2-4-11-6-7-13(15)12(9-11)5-3-8-19-10-14(16,17)18/h11-13H,2-10H2,1H3
InChIKeyWBEQBNDTRYQQDL-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.33
Rot. Bonds7

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

1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (PubChem CID 55192263) has the molecular formula C14H24BrF3O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
PubChem CID55192263
Molecular FormulaC14H24BrF3O
Molecular Weight345.24 g/mol
Exact Mass344.10
IUPAC Name1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESCCCC1CCC(Br)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C14H24BrF3O/c1-2-4-11-6-7-13(15)12(9-11)5-3-8-19-10-14(16,17)18/h11-13H,2-10H2,1H3
InChIKeyWBEQBNDTRYQQDL-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.33
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-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The IUPAC name of 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (CID 55192263) is 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.
What is the SMILES notation for 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The canonical SMILES for 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is CCCC1CCC(Br)C(CCCOCC(F)(F)F)C1.
What is the InChIKey of 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The InChIKey is WBEQBNDTRYQQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrF3O/c1-2-4-11-6-7-13(15)12(9-11)5-3-8-19-10-14(16,17)18/h11-13H,2-10H2,1H3.
What are the key properties of 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane has a molecular weight of 345.24 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is sourced from PubChem (CID 55192263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).