1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate

C8H3F8NO2 — CID 23002765

IUPAC1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F8NO2/c1-3(2-17)4(18)19-5(9)6(10,11)7(12,13)8(14,15)16/h5H,1H2
InChIKeyMGEFGWUUYSIPRV-UHFFFAOYSA-N
MW297.10 g/mol
LogP2.74
Rot. Bonds4

About 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate

1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate (PubChem CID 23002765) has the molecular formula C8H3F8NO2 and a molecular weight of 297.10 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate
PubChem CID23002765
Molecular FormulaC8H3F8NO2
Molecular Weight297.10 g/mol
Exact Mass297.00
IUPAC Name1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F8NO2/c1-3(2-17)4(18)19-5(9)6(10,11)7(12,13)8(14,15)16/h5H,1H2
InChIKeyMGEFGWUUYSIPRV-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310
1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 170426406
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
CID 59154394
1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
CID 73414399
3-(2-cyanoprop-2-enoyloxy)-2-ethylbutanoic acid
CID 160925195
bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
CID 87652814
methyl prop-2-enoate;1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
CID 174770425
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
CID 89413924
1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate
CID 87744188

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate?
The IUPAC name of 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate (CID 23002765) is 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate?
The InChIKey is MGEFGWUUYSIPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F8NO2/c1-3(2-17)4(18)19-5(9)6(10,11)7(12,13)8(14,15)16/h5H,1H2.
What are the key properties of 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate?
1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate has a molecular weight of 297.10 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,4-octafluorobutyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 23002765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).