2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one

C13H21BrF2O — CID 86710039

IUPAC2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)CC1CCC(F)(F)CC1
InChIInChI=1S/C13H21BrF2O/c1-12(2,3)11(17)10(14)8-9-4-6-13(15,16)7-5-9/h9-10H,4-8H2,1-3H3
InChIKeyHBCUKGXYRFTFPQ-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.58
Rot. Bonds3

About 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one

2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one (PubChem CID 86710039) has the molecular formula C13H21BrF2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one
PubChem CID86710039
Molecular FormulaC13H21BrF2O
Molecular Weight311.21 g/mol
Exact Mass310.07
IUPAC Name2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)CC1CCC(F)(F)CC1
InChIInChI=1S/C13H21BrF2O/c1-12(2,3)11(17)10(14)8-9-4-6-13(15,16)7-5-9/h9-10H,4-8H2,1-3H3
InChIKeyHBCUKGXYRFTFPQ-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one (CID 86710039) is 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(Br)CC1CCC(F)(F)CC1.
What is the InChIKey of 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one?
The InChIKey is HBCUKGXYRFTFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrF2O/c1-12(2,3)11(17)10(14)8-9-4-6-13(15,16)7-5-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one?
2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one has a molecular weight of 311.21 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 86710039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).