1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one

C6H9ClF2O — CID 112574715

IUPAC1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(F)(F)Cl
InChIInChI=1S/C6H9ClF2O/c1-5(2,3)4(10)6(7,8)9/h1-3H3
InChIKeyWNRFRANMQZXEMN-UHFFFAOYSA-N
MW170.59 g/mol
LogP2.43
Rot. Bonds1

About 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one

1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one (PubChem CID 112574715) has the molecular formula C6H9ClF2O and a molecular weight of 170.59 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one
PubChem CID112574715
Molecular FormulaC6H9ClF2O
Molecular Weight170.59 g/mol
Exact Mass170.03
IUPAC Name1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(F)(F)Cl
InChIInChI=1S/C6H9ClF2O/c1-5(2,3)4(10)6(7,8)9/h1-3H3
InChIKeyWNRFRANMQZXEMN-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.43
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 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one (CID 112574715) is 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one?
The InChIKey is WNRFRANMQZXEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF2O/c1-5(2,3)4(10)6(7,8)9/h1-3H3.
What are the key properties of 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one?
1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one has a molecular weight of 170.59 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 112574715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).