3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane

C12H22ClF3 — CID 155238986

IUPAC3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane
SMILESCCC(C(F)(F)F)C(C)(C)CC(Cl)C(C)C
InChIInChI=1S/C12H22ClF3/c1-6-10(12(14,15)16)11(4,5)7-9(13)8(2)3/h8-10H,6-7H2,1-5H3
InChIKeyVVOAGTVDRYJLPZ-UHFFFAOYSA-N
MW258.75 g/mol
LogP5.25
Rot. Bonds5

About 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane

3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane (PubChem CID 155238986) has the molecular formula C12H22ClF3 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane.

Molecular Properties

Compound Name3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane
PubChem CID155238986
Molecular FormulaC12H22ClF3
Molecular Weight258.75 g/mol
Exact Mass258.14
IUPAC Name3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane
SMILESCCC(C(F)(F)F)C(C)(C)CC(Cl)C(C)C
InChIInChI=1S/C12H22ClF3/c1-6-10(12(14,15)16)11(4,5)7-9(13)8(2)3/h8-10H,6-7H2,1-5H3
InChIKeyVVOAGTVDRYJLPZ-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane?
The IUPAC name of 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane (CID 155238986) is 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane.
What is the SMILES notation for 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane?
The canonical SMILES for 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane is CCC(C(F)(F)F)C(C)(C)CC(Cl)C(C)C.
What is the InChIKey of 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane?
The InChIKey is VVOAGTVDRYJLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClF3/c1-6-10(12(14,15)16)11(4,5)7-9(13)8(2)3/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane?
3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane has a molecular weight of 258.75 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5,5-trimethyl-6-(trifluoromethyl)octane is sourced from PubChem (CID 155238986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).