1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate

C6H3F7O2 — CID 87421784

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate
SMILESO=C(C=CF)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F7O2/c7-2-1-3(14)15-4(5(8,9)10)6(11,12)13/h1-2,4H
InChIKeyZYWORHKPSIWWTH-UHFFFAOYSA-N
MW240.07 g/mol
LogP2.51
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate (PubChem CID 87421784) has the molecular formula C6H3F7O2 and a molecular weight of 240.07 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate
PubChem CID87421784
Molecular FormulaC6H3F7O2
Molecular Weight240.07 g/mol
Exact Mass240.00
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate
SMILESO=C(C=CF)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F7O2/c7-2-1-3(14)15-4(5(8,9)10)6(11,12)13/h1-2,4H
InChIKeyZYWORHKPSIWWTH-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxoacetate
CID 146341400
trans-(1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 157351627
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380
1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2,3-difluoroprop-2-enoate
CID 59386467
3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 134379851
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
CID 88614544
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
CID 155054400
2,2,3,3-tetrafluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutanoic acid
CID 155383254
4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoate
CID 154093639
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate
CID 85253467

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate (CID 87421784) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate is O=C(C=CF)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate?
The InChIKey is ZYWORHKPSIWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F7O2/c7-2-1-3(14)15-4(5(8,9)10)6(11,12)13/h1-2,4H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate has a molecular weight of 240.07 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-fluoroprop-2-enoate is sourced from PubChem (CID 87421784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).