1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one

C8H11ClF3NO — CID 91503016

IUPAC1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCC(Cl)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)3-5-13-4-1-2-7(13)14/h6H,1-5H2
InChIKeyQDYPKHIGQOVYMR-UHFFFAOYSA-N
MW229.63 g/mol
LogP2.17
Rot. Bonds3

About 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one

1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one (PubChem CID 91503016) has the molecular formula C8H11ClF3NO and a molecular weight of 229.63 g/mol. Its IUPAC name is 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one
PubChem CID91503016
Molecular FormulaC8H11ClF3NO
Molecular Weight229.63 g/mol
Exact Mass229.05
IUPAC Name1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCC(Cl)C(F)(F)F
InChIInChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)3-5-13-4-1-2-7(13)14/h6H,1-5H2
InChIKeyQDYPKHIGQOVYMR-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one (CID 91503016) is 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one is O=C1CCCN1CCC(Cl)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one?
The InChIKey is QDYPKHIGQOVYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)3-5-13-4-1-2-7(13)14/h6H,1-5H2.
What are the key properties of 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one?
1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one has a molecular weight of 229.63 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,4,4-trifluorobutyl)pyrrolidin-2-one is sourced from PubChem (CID 91503016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).