4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane

C11H20ClF3O — CID 83142039

IUPAC4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCC(C)(C)C(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C11H20ClF3O/c1-10(2,3)9(7-12)5-4-6-16-8-11(13,14)15/h9H,4-8H2,1-3H3
InChIKeyWBJYZGYWNFDAAR-UHFFFAOYSA-N
MW260.73 g/mol
LogP4.25
Rot. Bonds6

About 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane

4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane (PubChem CID 83142039) has the molecular formula C11H20ClF3O and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane.

Molecular Properties

Compound Name4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
PubChem CID83142039
Molecular FormulaC11H20ClF3O
Molecular Weight260.73 g/mol
Exact Mass260.12
IUPAC Name4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCC(C)(C)C(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C11H20ClF3O/c1-10(2,3)9(7-12)5-4-6-16-8-11(13,14)15/h9H,4-8H2,1-3H3
InChIKeyWBJYZGYWNFDAAR-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 54.25
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-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane?
The IUPAC name of 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane (CID 83142039) is 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane.
What is the SMILES notation for 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane?
The canonical SMILES for 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane is CC(C)(C)C(CCl)CCCOCC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane?
The InChIKey is WBJYZGYWNFDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClF3O/c1-10(2,3)9(7-12)5-4-6-16-8-11(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane?
4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane has a molecular weight of 260.73 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane is sourced from PubChem (CID 83142039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).