[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate

C9H4F12O2 — CID 87803092

IUPAC[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F12O2/c1-2-3(22)23-4(6(11,12)9(19,20)21)5(10,7(13,14)15)8(16,17)18/h2,4H,1H2
InChIKeyHTAALTUYMKUQBM-UHFFFAOYSA-N
MW372.11 g/mol
LogP4.11
Rot. Bonds4

About [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate

[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate (PubChem CID 87803092) has the molecular formula C9H4F12O2 and a molecular weight of 372.11 g/mol. Its IUPAC name is [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
PubChem CID87803092
Molecular FormulaC9H4F12O2
Molecular Weight372.11 g/mol
Exact Mass372.00
IUPAC Name[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F12O2/c1-2-3(22)23-4(6(11,12)9(19,20)21)5(10,7(13,14)15)8(16,17)18/h2,4H,1H2
InChIKeyHTAALTUYMKUQBM-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.11
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate with MolForge

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Related Compounds

(1,1,1,2,2,5,5,5-octafluoro-4-methylpentan-3-yl) prop-2-enoate
CID 141084105
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
(2,2,3,3,4,4,5,5-octafluoro-1-prop-2-enoyloxyhexyl) prop-2-enoate
CID 54347670
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
CID 139981517
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
CID 141398863
[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] prop-2-enoate
CID 54319495
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278

Frequently Asked Questions

What is the IUPAC name of [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate?
The IUPAC name of [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate (CID 87803092) is [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate.
What is the SMILES notation for [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate?
The canonical SMILES for [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate is C=CC(=O)OC(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate?
The InChIKey is HTAALTUYMKUQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F12O2/c1-2-3(22)23-4(6(11,12)9(19,20)21)5(10,7(13,14)15)8(16,17)18/h2,4H,1H2.
What are the key properties of [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate?
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate has a molecular weight of 372.11 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate is sourced from PubChem (CID 87803092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).