1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one

C12H18F3NO — CID 138966674

IUPAC1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one
SMILESCCCCC(/C=C/N1CCCC1=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-2-3-5-10(12(13,14)15)7-9-16-8-4-6-11(16)17/h7,9-10H,2-6,8H2,1H3/b9-7+
InChIKeyIEFYHMZSIILZMR-VQHVLOKHSA-N
MW249.28 g/mol
LogP3.49
Rot. Bonds5

About 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one

1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one (PubChem CID 138966674) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one
PubChem CID138966674
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one
SMILESCCCCC(/C=C/N1CCCC1=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-2-3-5-10(12(13,14)15)7-9-16-8-4-6-11(16)17/h7,9-10H,2-6,8H2,1H3/b9-7+
InChIKeyIEFYHMZSIILZMR-VQHVLOKHSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one (CID 138966674) is 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one is CCCCC(/C=C/N1CCCC1=O)C(F)(F)F.
What is the InChIKey of 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one?
The InChIKey is IEFYHMZSIILZMR-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-2-3-5-10(12(13,14)15)7-9-16-8-4-6-11(16)17/h7,9-10H,2-6,8H2,1H3/b9-7+.
What are the key properties of 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one?
1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one has a molecular weight of 249.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(trifluoromethyl)hept-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 138966674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).