4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one

C8H12F3NO — CID 116568416

IUPAC4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one
SMILESO=C(CCC(F)(F)F)C1CCNC1
InChIInChI=1S/C8H12F3NO/c9-8(10,11)3-1-7(13)6-2-4-12-5-6/h6,12H,1-5H2
InChIKeyBHGAKCDWHZRKCJ-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.51
Rot. Bonds3

About 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one

4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one (PubChem CID 116568416) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one
PubChem CID116568416
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one
SMILESO=C(CCC(F)(F)F)C1CCNC1
InChIInChI=1S/C8H12F3NO/c9-8(10,11)3-1-7(13)6-2-4-12-5-6/h6,12H,1-5H2
InChIKeyBHGAKCDWHZRKCJ-UHFFFAOYSA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one (CID 116568416) is 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one is O=C(CCC(F)(F)F)C1CCNC1.
What is the InChIKey of 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one?
The InChIKey is BHGAKCDWHZRKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c9-8(10,11)3-1-7(13)6-2-4-12-5-6/h6,12H,1-5H2.
What are the key properties of 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one?
4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one has a molecular weight of 195.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-pyrrolidin-3-ylbutan-1-one is sourced from PubChem (CID 116568416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).