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

C13H16F7NO3 — CID 91697682

IUPACmethyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H16F7NO3/c1-24-9(22)8-4-2-7(3-5-8)6-21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,2-6H2,1H3,(H,21,23)
InChIKeyJULRJPGVFVFSCU-UHFFFAOYSA-N
MW367.26 g/mol
LogP2.91
Rot. Bonds5

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

methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 91697682) has the molecular formula C13H16F7NO3 and a molecular weight of 367.26 g/mol. Its IUPAC name is methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate
PubChem CID91697682
Molecular FormulaC13H16F7NO3
Molecular Weight367.26 g/mol
Exact Mass367.10
IUPAC Namemethyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C13H16F7NO3/c1-24-9(22)8-4-2-7(3-5-8)6-21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,2-6H2,1H3,(H,21,23)
InChIKeyJULRJPGVFVFSCU-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
Methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628340
Methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 132600122
Methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
CID 134849546
Ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 134861886
methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
CID 162406055
Ethyl 5-ethyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162407666
Ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408954
Ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
ethyl 4-[(1S,2S)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohexyl]butanoate
CID 178327153
Methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 86788432
Methyl trans-4-[(2,2,2-trifluoroacetamido)methyl]cyclohexanecarboxylate
CID 91697683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate (CID 91697682) is methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=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)methyl]cyclohexane-1-carboxylate?
The InChIKey is JULRJPGVFVFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7NO3/c1-24-9(22)8-4-2-7(3-5-8)6-21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,2-6H2,1H3,(H,21,23).
What are the key properties of methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate?
methyl 4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 367.26 g/mol, XLogP of 2.91, 5 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)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91697682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).