(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one

C10H12F3NO — CID 14743877

IUPAC(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one
SMILESO=C(/C=C/C=C/N1CCCC1)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c11-10(12,13)9(15)5-1-2-6-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+
InChIKeyIHQLMXLWBMROQR-IJIVKGSJSA-N
MW219.21 g/mol
LogP2.28
Rot. Bonds3

About (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one

(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one (PubChem CID 14743877) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one
PubChem CID14743877
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one
SMILESO=C(/C=C/C=C/N1CCCC1)C(F)(F)F
InChIInChI=1S/C10H12F3NO/c11-10(12,13)9(15)5-1-2-6-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+
InChIKeyIHQLMXLWBMROQR-IJIVKGSJSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one (CID 14743877) is (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one is O=C(/C=C/C=C/N1CCCC1)C(F)(F)F.
What is the InChIKey of (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one?
The InChIKey is IHQLMXLWBMROQR-IJIVKGSJSA-N. The full InChI is InChI=1S/C10H12F3NO/c11-10(12,13)9(15)5-1-2-6-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+.
What are the key properties of (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one?
(3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one has a molecular weight of 219.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1,1,1-trifluoro-6-pyrrolidin-1-ylhexa-3,5-dien-2-one is sourced from PubChem (CID 14743877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).