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

C11H14F5NO3 — CID 91697745

IUPACmethyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H14F5NO3/c1-20-8(18)6-2-4-7(5-3-6)17-9(19)10(12,13)11(14,15)16/h6-7H,2-5H2,1H3,(H,17,19)
InChIKeyVOYCBXLOTTZCEP-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.03
Rot. Bonds3

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

methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate (PubChem CID 91697745) has the molecular formula C11H14F5NO3 and a molecular weight of 303.23 g/mol. Its IUPAC name is methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate
PubChem CID91697745
Molecular FormulaC11H14F5NO3
Molecular Weight303.23 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H14F5NO3/c1-20-8(18)6-2-4-7(5-3-6)17-9(19)10(12,13)11(14,15)16/h6-7H,2-5H2,1H3,(H,17,19)
InChIKeyVOYCBXLOTTZCEP-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.03
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-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate (CID 91697745) is methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate?
The InChIKey is VOYCBXLOTTZCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5NO3/c1-20-8(18)6-2-4-7(5-3-6)17-9(19)10(12,13)11(14,15)16/h6-7H,2-5H2,1H3,(H,17,19).
What are the key properties of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate?
methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate has a molecular weight of 303.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 91697745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).