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

C13H20F5NO3 — CID 91735320

IUPACheptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-2-3-4-5-6-9-22-10(20)7-8-19-11(21)12(14,15)13(16,17)18/h2-9H2,1H3,(H,19,21)
InChIKeyWKDQUYFPTJNDAN-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.20
Rot. Bonds10

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

heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735320) has the molecular formula C13H20F5NO3 and a molecular weight of 333.30 g/mol. Its IUPAC name is heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Nameheptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735320
Molecular FormulaC13H20F5NO3
Molecular Weight333.30 g/mol
Exact Mass333.14
IUPAC Nameheptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-2-3-4-5-6-9-22-10(20)7-8-19-11(21)12(14,15)13(16,17)18/h2-9H2,1H3,(H,19,21)
InChIKeyWKDQUYFPTJNDAN-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.20
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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Related Compounds

6-Amino-1-hexanol, N,O-bis(pentafluoropropionyl)-
CID 91726879
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-pentafluoropropionyl-, nonyl ester
CID 91735325
beta-Alanine, n-pentafluoropropionyl-, decyl ester
CID 91735326
beta-Alanine, n-pentafluoropropionyl-, undecyl ester
CID 91735327
beta-Alanine, n-pentafluoropropionyl-, dodecyl ester
CID 91735328
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
beta-Alanine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735379
beta-Alanine, n-pentafluoropropionyl-, pentadecyl ester
CID 91735380

Frequently Asked Questions

What is the IUPAC name of heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735320) is heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is WKDQUYFPTJNDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO3/c1-2-3-4-5-6-9-22-10(20)7-8-19-11(21)12(14,15)13(16,17)18/h2-9H2,1H3,(H,19,21).
What are the key properties of heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 333.30 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).