cyclohexylmethyl 2-chloro-2,2-difluoroacetate

C9H13ClF2O2 — CID 91692578

IUPACcyclohexylmethyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCC1CCCCC1)C(F)(F)Cl
InChIInChI=1S/C9H13ClF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyOKWLAXYAGXOAFE-UHFFFAOYSA-N
MW226.65 g/mol
LogP2.94
Rot. Bonds3

About cyclohexylmethyl 2-chloro-2,2-difluoroacetate

cyclohexylmethyl 2-chloro-2,2-difluoroacetate (PubChem CID 91692578) has the molecular formula C9H13ClF2O2 and a molecular weight of 226.65 g/mol. Its IUPAC name is cyclohexylmethyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-chloro-2,2-difluoroacetate
PubChem CID91692578
Molecular FormulaC9H13ClF2O2
Molecular Weight226.65 g/mol
Exact Mass226.06
IUPAC Namecyclohexylmethyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCC1CCCCC1)C(F)(F)Cl
InChIInChI=1S/C9H13ClF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyOKWLAXYAGXOAFE-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.65
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopentylmethyl 2,2,2-trichloroacetate
CID 66868515
4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 59030191
cyclopentylmethyl 2-amino-2-methylpropanoate
CID 66321792
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433
1-chloro-4-cyclohexyl-1,1-difluorobutan-2-one
CID 10867956
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
cyclohexylmethyl 2-oxoacetate
CID 174782114
2-chloroethyl cyclohexylmethyl carbonate
CID 91697688
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of cyclohexylmethyl 2-chloro-2,2-difluoroacetate (CID 91692578) is cyclohexylmethyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for cyclohexylmethyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for cyclohexylmethyl 2-chloro-2,2-difluoroacetate is O=C(OCC1CCCCC1)C(F)(F)Cl.
What is the InChIKey of cyclohexylmethyl 2-chloro-2,2-difluoroacetate?
The InChIKey is OKWLAXYAGXOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of cyclohexylmethyl 2-chloro-2,2-difluoroacetate?
cyclohexylmethyl 2-chloro-2,2-difluoroacetate has a molecular weight of 226.65 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91692578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).