(E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one

C12H19F3O — CID 87801008

IUPAC(E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one
SMILESCCCCC/C=C/C(=O)C(CF)(CF)CF
InChIInChI=1S/C12H19F3O/c1-2-3-4-5-6-7-11(16)12(8-13,9-14)10-15/h6-7H,2-5,8-10H2,1H3/b7-6+
InChIKeyAQVHODVIARRTTP-VOTSOKGWSA-N
MW236.28 g/mol
LogP3.59
Rot. Bonds9

About (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one

(E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one (PubChem CID 87801008) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one
PubChem CID87801008
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name(E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one
SMILESCCCCC/C=C/C(=O)C(CF)(CF)CF
InChIInChI=1S/C12H19F3O/c1-2-3-4-5-6-7-11(16)12(8-13,9-14)10-15/h6-7H,2-5,8-10H2,1H3/b7-6+
InChIKeyAQVHODVIARRTTP-VOTSOKGWSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one?
The IUPAC name of (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one (CID 87801008) is (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one.
What is the SMILES notation for (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one?
The canonical SMILES for (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one is CCCCC/C=C/C(=O)C(CF)(CF)CF.
What is the InChIKey of (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one?
The InChIKey is AQVHODVIARRTTP-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19F3O/c1-2-3-4-5-6-7-11(16)12(8-13,9-14)10-15/h6-7H,2-5,8-10H2,1H3/b7-6+.
What are the key properties of (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one?
(E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one has a molecular weight of 236.28 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-2,2-bis(fluoromethyl)dec-4-en-3-one is sourced from PubChem (CID 87801008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).