methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate

C12H14F7NO3 — CID 91697744

IUPACmethyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H14F7NO3/c1-23-8(21)6-2-4-7(5-3-6)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,2-5H2,1H3,(H,20,22)
InChIKeyPZCJSCMPOVHLCT-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate

methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate (PubChem CID 91697744) has the molecular formula C12H14F7NO3 and a molecular weight of 353.23 g/mol. Its IUPAC name is methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate
PubChem CID91697744
Molecular FormulaC12H14F7NO3
Molecular Weight353.23 g/mol
Exact Mass353.09
IUPAC Namemethyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H14F7NO3/c1-23-8(21)6-2-4-7(5-3-6)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,2-5H2,1H3,(H,20,22)
InChIKeyPZCJSCMPOVHLCT-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate (CID 91697744) is methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate?
The InChIKey is PZCJSCMPOVHLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F7NO3/c1-23-8(21)6-2-4-7(5-3-6)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,2-5H2,1H3,(H,20,22).
What are the key properties of methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate?
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate has a molecular weight of 353.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 91697744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).