4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane

C11H20BrF3O — CID 62916069

IUPAC4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCC(C)C(CCCOCC(F)(F)F)C(C)Br
InChIInChI=1S/C11H20BrF3O/c1-8(2)10(9(3)12)5-4-6-16-7-11(13,14)15/h8-10H,4-7H2,1-3H3
InChIKeyGMAYIVSIZYMJPH-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.40
Rot. Bonds7

About 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane

4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane (PubChem CID 62916069) has the molecular formula C11H20BrF3O and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane.

Molecular Properties

Compound Name4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane
PubChem CID62916069
Molecular FormulaC11H20BrF3O
Molecular Weight305.18 g/mol
Exact Mass304.06
IUPAC Name4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCC(C)C(CCCOCC(F)(F)F)C(C)Br
InChIInChI=1S/C11H20BrF3O/c1-8(2)10(9(3)12)5-4-6-16-7-11(13,14)15/h8-10H,4-7H2,1-3H3
InChIKeyGMAYIVSIZYMJPH-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.40
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 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The IUPAC name of 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane (CID 62916069) is 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane.
What is the SMILES notation for 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The canonical SMILES for 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane is CC(C)C(CCCOCC(F)(F)F)C(C)Br.
What is the InChIKey of 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The InChIKey is GMAYIVSIZYMJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF3O/c1-8(2)10(9(3)12)5-4-6-16-7-11(13,14)15/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane?
4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane has a molecular weight of 305.18 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-5-methyl-1-(2,2,2-trifluoroethoxy)hexane is sourced from PubChem (CID 62916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).