6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane

C12H22ClF3O — CID 64508910

IUPAC6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
SMILESCC(C)(C)C(Cl)CCCCCOCC(F)(F)F
InChIInChI=1S/C12H22ClF3O/c1-11(2,3)10(13)7-5-4-6-8-17-9-12(14,15)16/h10H,4-9H2,1-3H3
InChIKeyPFTLBMWDKGQAJR-UHFFFAOYSA-N
MW274.75 g/mol
LogP4.78
Rot. Bonds7

About 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane

6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane (PubChem CID 64508910) has the molecular formula C12H22ClF3O and a molecular weight of 274.75 g/mol. Its IUPAC name is 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane.

Molecular Properties

Compound Name6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
PubChem CID64508910
Molecular FormulaC12H22ClF3O
Molecular Weight274.75 g/mol
Exact Mass274.13
IUPAC Name6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
SMILESCC(C)(C)C(Cl)CCCCCOCC(F)(F)F
InChIInChI=1S/C12H22ClF3O/c1-11(2,3)10(13)7-5-4-6-8-17-9-12(14,15)16/h10H,4-9H2,1-3H3
InChIKeyPFTLBMWDKGQAJR-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.78
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 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
The IUPAC name of 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane (CID 64508910) is 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane.
What is the SMILES notation for 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
The canonical SMILES for 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane is CC(C)(C)C(Cl)CCCCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
The InChIKey is PFTLBMWDKGQAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClF3O/c1-11(2,3)10(13)7-5-4-6-8-17-9-12(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane?
6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane has a molecular weight of 274.75 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane is sourced from PubChem (CID 64508910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).