6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one

C13H22F3NO — CID 114271928

IUPAC6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C13H22F3NO/c1-10(18)6-4-5-8-17-9-7-11(12(17,2)3)13(14,15)16/h11H,4-9H2,1-3H3
InChIKeyUNXIBHJSVJFVKR-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.41
Rot. Bonds5

About 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one

6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one (PubChem CID 114271928) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one.

Molecular Properties

Compound Name6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one
PubChem CID114271928
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C13H22F3NO/c1-10(18)6-4-5-8-17-9-7-11(12(17,2)3)13(14,15)16/h11H,4-9H2,1-3H3
InChIKeyUNXIBHJSVJFVKR-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one?
The IUPAC name of 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one (CID 114271928) is 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one.
What is the SMILES notation for 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one?
The canonical SMILES for 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one is CC(=O)CCCCN1CCC(C(F)(F)F)C1(C)C.
What is the InChIKey of 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one?
The InChIKey is UNXIBHJSVJFVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-10(18)6-4-5-8-17-9-7-11(12(17,2)3)13(14,15)16/h11H,4-9H2,1-3H3.
What are the key properties of 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one?
6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one has a molecular weight of 265.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]hexan-2-one is sourced from PubChem (CID 114271928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).