propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C10H12F7NO3 — CID 622693

IUPACpropyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO3/c1-2-5-21-6(19)3-4-18-7(20)8(11,12)9(13,14)10(15,16)17/h2-5H2,1H3,(H,18,20)
InChIKeyHABSKJZPYMRQDN-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.28
Rot. Bonds7

About propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 622693) has the molecular formula C10H12F7NO3 and a molecular weight of 327.20 g/mol. Its IUPAC name is propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID622693
Molecular FormulaC10H12F7NO3
Molecular Weight327.20 g/mol
Exact Mass327.07
IUPAC Namepropyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO3/c1-2-5-21-6(19)3-4-18-7(20)8(11,12)9(13,14)10(15,16)17/h2-5H2,1H3,(H,18,20)
InChIKeyHABSKJZPYMRQDN-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.28
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

Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
3-Amino-1-propanol, N,O-di(trifluoroacetyl)-
CID 580997
3-Amino-1-propanol, N,O-di(pentafluoropropionyl)-
CID 91726860
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-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, 2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]ethyl ester
CID 91736150
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 622693) is propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is HABSKJZPYMRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F7NO3/c1-2-5-21-6(19)3-4-18-7(20)8(11,12)9(13,14)10(15,16)17/h2-5H2,1H3,(H,18,20).
What are the key properties of propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 327.20 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 622693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).