1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H15F7O2 — CID 91698144

IUPAC1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H15F7O2/c1-7(8-5-3-2-4-6-8)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,2-6H2,1H3
InChIKeyZRNKANNCMAPAFR-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.33
Rot. Bonds4

About 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate

1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91698144) has the molecular formula C12H15F7O2 and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91698144
Molecular FormulaC12H15F7O2
Molecular Weight324.24 g/mol
Exact Mass324.10
IUPAC Name1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H15F7O2/c1-7(8-5-3-2-4-6-8)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,2-6H2,1H3
InChIKeyZRNKANNCMAPAFR-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.33
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

1-Cyclohexylethyl butyrate
CID 94608
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Cyclohexylmethyl trifluoroacetate
CID 543382
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-ethylhexanoate
CID 146606383
Cyclohexanecarboxylic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 19776040
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, 2-methylpent-3-yl ester
CID 91691356
Pentadecafluorooctanoic acid, 3-methylbut-2-yl ester
CID 91691594
Pentadecafluorooctanoic acid, cyclohexylmethyl ester
CID 91692552
Pentadecafluorooctanoic acid, 4-methyl-2-pentyl ester
CID 91694728

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91698144) is 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZRNKANNCMAPAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O2/c1-7(8-5-3-2-4-6-8)21-9(20)10(13,14)11(15,16)12(17,18)19/h7-8H,2-6H2,1H3.
What are the key properties of 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 324.24 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91698144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).