4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride

C15H25ClF2O — CID 58329485

IUPAC4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride
SMILESCC1(C)C(C(=O)Cl)C(C)(C)C(C)(C)C(F)(F)C1(C)C
InChIInChI=1S/C15H25ClF2O/c1-11(2)9(10(16)19)12(3,4)14(7,8)15(17,18)13(11,5)6/h9H,1-8H3
InChIKeyJQULWVKDLSFGDD-UHFFFAOYSA-N
MW294.81 g/mol
LogP5.12
Rot. Bonds1

About 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride

4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride (PubChem CID 58329485) has the molecular formula C15H25ClF2O and a molecular weight of 294.81 g/mol. Its IUPAC name is 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride
PubChem CID58329485
Molecular FormulaC15H25ClF2O
Molecular Weight294.81 g/mol
Exact Mass294.16
IUPAC Name4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride
SMILESCC1(C)C(C(=O)Cl)C(C)(C)C(C)(C)C(F)(F)C1(C)C
InChIInChI=1S/C15H25ClF2O/c1-11(2)9(10(16)19)12(3,4)14(7,8)15(17,18)13(11,5)6/h9H,1-8H3
InChIKeyJQULWVKDLSFGDD-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.81
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride?
The IUPAC name of 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride (CID 58329485) is 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride?
The canonical SMILES for 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride is CC1(C)C(C(=O)Cl)C(C)(C)C(C)(C)C(F)(F)C1(C)C.
What is the InChIKey of 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride?
The InChIKey is JQULWVKDLSFGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClF2O/c1-11(2)9(10(16)19)12(3,4)14(7,8)15(17,18)13(11,5)6/h9H,1-8H3.
What are the key properties of 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride?
4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride has a molecular weight of 294.81 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 58329485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).