[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate

C9H2F14O2 — CID 172812854

IUPAC[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate
SMILES[2H]C([2H])=C(F)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F14O2/c1-2(10)3(24)25-5(8(18,19)20,9(21,22)23)4(11,6(12,13)14)7(15,16)17/h1H2/i1D2
InChIKeySKNAIZBQNWXTML-DICFDUPASA-N
MW410.10 g/mol
LogP4.71
Rot. Bonds3

About [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate

[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate (PubChem CID 172812854) has the molecular formula C9H2F14O2 and a molecular weight of 410.10 g/mol. Its IUPAC name is [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate
PubChem CID172812854
Molecular FormulaC9H2F14O2
Molecular Weight410.10 g/mol
Exact Mass410.00
IUPAC Name[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate
SMILES[2H]C([2H])=C(F)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F14O2/c1-2(10)3(24)25-5(8(18,19)20,9(21,22)23)4(11,6(12,13)14)7(15,16)17/h1H2/i1D2
InChIKeySKNAIZBQNWXTML-DICFDUPASA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.10
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate?
The IUPAC name of [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate (CID 172812854) is [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate.
What is the SMILES notation for [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate?
The canonical SMILES for [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate is [2H]C([2H])=C(F)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate?
The InChIKey is SKNAIZBQNWXTML-DICFDUPASA-N. The full InChI is InChI=1S/C9H2F14O2/c1-2(10)3(24)25-5(8(18,19)20,9(21,22)23)4(11,6(12,13)14)7(15,16)17/h1H2/i1D2.
What are the key properties of [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate?
[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate has a molecular weight of 410.10 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate is sourced from PubChem (CID 172812854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).