4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane

C9H16ClF3O — CID 63559559

IUPAC4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCC(Cl)C(C)CCOCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-3-8(10)7(2)4-5-14-6-9(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyRSAANMNZRBDOAU-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.61
Rot. Bonds6

About 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane

4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane (PubChem CID 63559559) has the molecular formula C9H16ClF3O and a molecular weight of 232.67 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
PubChem CID63559559
Molecular FormulaC9H16ClF3O
Molecular Weight232.67 g/mol
Exact Mass232.08
IUPAC Name4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCC(Cl)C(C)CCOCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-3-8(10)7(2)4-5-14-6-9(11,12)13/h7-8H,3-6H2,1-2H3
InChIKeyRSAANMNZRBDOAU-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.61
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-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The IUPAC name of 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane (CID 63559559) is 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane.
What is the SMILES notation for 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The canonical SMILES for 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane is CCC(Cl)C(C)CCOCC(F)(F)F.
What is the InChIKey of 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
The InChIKey is RSAANMNZRBDOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3O/c1-3-8(10)7(2)4-5-14-6-9(11,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane?
4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane has a molecular weight of 232.67 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(2,2,2-trifluoroethoxy)hexane is sourced from PubChem (CID 63559559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).