6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one

C11H18F3NO — CID 79056018

IUPAC6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one
SMILESCC(C)(C(=O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C11H18F3NO/c1-10(2,15-7-3-4-8-15)9(16)5-6-11(12,13)14/h3-8H2,1-2H3
InChIKeyIJMGWLKWRIBLPX-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.77
Rot. Bonds4

About 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one

6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one (PubChem CID 79056018) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one
PubChem CID79056018
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one
SMILESCC(C)(C(=O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C11H18F3NO/c1-10(2,15-7-3-4-8-15)9(16)5-6-11(12,13)14/h3-8H2,1-2H3
InChIKeyIJMGWLKWRIBLPX-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one?
The IUPAC name of 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one (CID 79056018) is 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one is CC(C)(C(=O)CCC(F)(F)F)N1CCCC1.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one?
The InChIKey is IJMGWLKWRIBLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-10(2,15-7-3-4-8-15)9(16)5-6-11(12,13)14/h3-8H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one?
6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one has a molecular weight of 237.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-2-pyrrolidin-1-ylhexan-3-one is sourced from PubChem (CID 79056018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).