2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate

C9H8F7NO3 — CID 87599157

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F7NO3/c1-2-5(18)20-4-3-17-6(19)7(10,11)8(12,13)9(14,15)16/h2H,1,3-4H2,(H,17,19)
InChIKeyKBWMQLGAOGSNJH-UHFFFAOYSA-N
MW311.15 g/mol
LogP1.66
Rot. Bonds6

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate (PubChem CID 87599157) has the molecular formula C9H8F7NO3 and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate
PubChem CID87599157
Molecular FormulaC9H8F7NO3
Molecular Weight311.15 g/mol
Exact Mass311.04
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F7NO3/c1-2-5(18)20-4-3-17-6(19)7(10,11)8(12,13)9(14,15)16/h2H,1,3-4H2,(H,17,19)
InChIKeyKBWMQLGAOGSNJH-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3,3,3-Pentafluoropropanamido)ethyl methacrylate
CID 91694697
2-(2,2,3,3,4,4,4-Heptafluorobutanamido)ethyl methacrylate
CID 91694700
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoylamino)ethyl prop-2-enoate
CID 54521424
[1,1,2,2-Tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate
CID 87599158
2-[2-[(2,2,2-Trifluoroacetyl)amino]ethoxy]ethyl prop-2-enoate
CID 88879039
2-(2,2-Difluoropropylamino)ethyl prop-2-enoate
CID 157155079
2-(2,2-Difluorobutylamino)ethyl prop-2-enoate
CID 157681284
2-(2,2,4,4-Tetrafluoropentylamino)ethyl prop-2-enoate
CID 157681287
2-(2,2,3,3-Tetrafluorobutanoylamino)ethyl 2-methylprop-2-enoate
CID 169984165
3-(2,2,2-Trifluoroacetamido)propyl prop-2-enoate
CID 165918015
2-(Propanoylamino)ethyl prop-2-enoate
CID 59866925

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate (CID 87599157) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate?
The InChIKey is KBWMQLGAOGSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F7NO3/c1-2-5(18)20-4-3-17-6(19)7(10,11)8(12,13)9(14,15)16/h2H,1,3-4H2,(H,17,19).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate has a molecular weight of 311.15 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl prop-2-enoate is sourced from PubChem (CID 87599157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).