butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate

C12H16F5NO3 — CID 91735057

IUPACbutyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C12H16F5NO3/c1-3-5-7-21-9(19)8(6-4-2)18-10(20)11(13,14)12(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,20)
InChIKeyQBMZOISGXRPUAZ-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.59
Rot. Bonds8

About butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate

butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate (PubChem CID 91735057) has the molecular formula C12H16F5NO3 and a molecular weight of 317.25 g/mol. Its IUPAC name is butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate.

Molecular Properties

Compound Namebutyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
PubChem CID91735057
Molecular FormulaC12H16F5NO3
Molecular Weight317.25 g/mol
Exact Mass317.11
IUPAC Namebutyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C12H16F5NO3/c1-3-5-7-21-9(19)8(6-4-2)18-10(20)11(13,14)12(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,20)
InChIKeyQBMZOISGXRPUAZ-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The IUPAC name of butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate (CID 91735057) is butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate.
What is the SMILES notation for butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The canonical SMILES for butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
The InChIKey is QBMZOISGXRPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5NO3/c1-3-5-7-21-9(19)8(6-4-2)18-10(20)11(13,14)12(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,20).
What are the key properties of butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate?
butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate has a molecular weight of 317.25 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,2,3,3,3-pentafluoropropanoylamino)pent-4-enoate is sourced from PubChem (CID 91735057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).