cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H13F7O2 — CID 543254

IUPACcyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c12-9(13,10(14,15)11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyXYFYXSLHBJQTNR-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.94
Rot. Bonds4

About cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate

cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 543254) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namecyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID543254
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Namecyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c12-9(13,10(14,15)11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyXYFYXSLHBJQTNR-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Cyclohexylmethyl trifluoroacetate
CID 543382
Cyclohexanecarboxylic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 19776040
Methyl 4,4-difluorocyclohexane-1-carboxylate
CID 14365661
Ethyl 2,2-difluorocyclohexane-1-carboxylate
CID 50998426
Cyclohexane-1-carboxylic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 102201973
2-Ethylcyclohexanol, heptafluorobutyrate
CID 557056
Pentadecafluorooctanoic acid, cyclohexylmethyl ester
CID 91692552
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-cyclohexylethyl ester
CID 91697678
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-cyclohexylethyl ester
CID 91697760
Succinic acid, cyclohexylmethyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91700747
Glutaric acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700749

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 543254) is cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is XYFYXSLHBJQTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c12-9(13,10(14,15)11(16,17)18)8(19)20-6-7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 310.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 543254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).