butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C10H14F5NO3 — CID 91735324

IUPACbutyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-2-3-6-19-7(17)4-5-16-8(18)9(11,12)10(13,14)15/h2-6H2,1H3,(H,16,18)
InChIKeyIQVGRJYBMJYVOK-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.03
Rot. Bonds7

About butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735324) has the molecular formula C10H14F5NO3 and a molecular weight of 291.22 g/mol. Its IUPAC name is butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735324
Molecular FormulaC10H14F5NO3
Molecular Weight291.22 g/mol
Exact Mass291.09
IUPAC Namebutyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-2-3-6-19-7(17)4-5-16-8(18)9(11,12)10(13,14)15/h2-6H2,1H3,(H,16,18)
InChIKeyIQVGRJYBMJYVOK-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735324) is butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is IQVGRJYBMJYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3/c1-2-3-6-19-7(17)4-5-16-8(18)9(11,12)10(13,14)15/h2-6H2,1H3,(H,16,18).
What are the key properties of butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 291.22 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).