5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one

C12H19BrF3NO — CID 114271782

IUPAC5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one
SMILESCC1(C)C(C(F)(F)F)CCN1C(=O)CCCCBr
InChIInChI=1S/C12H19BrF3NO/c1-11(2)9(12(14,15)16)6-8-17(11)10(18)5-3-4-7-13/h9H,3-8H2,1-2H3
InChIKeyXAOLHUJSNJEDHO-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.74
Rot. Bonds4

About 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one

5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 114271782) has the molecular formula C12H19BrF3NO and a molecular weight of 330.19 g/mol. Its IUPAC name is 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one
PubChem CID114271782
Molecular FormulaC12H19BrF3NO
Molecular Weight330.19 g/mol
Exact Mass329.06
IUPAC Name5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one
SMILESCC1(C)C(C(F)(F)F)CCN1C(=O)CCCCBr
InChIInChI=1S/C12H19BrF3NO/c1-11(2)9(12(14,15)16)6-8-17(11)10(18)5-3-4-7-13/h9H,3-8H2,1-2H3
InChIKeyXAOLHUJSNJEDHO-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one (CID 114271782) is 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one is CC1(C)C(C(F)(F)F)CCN1C(=O)CCCCBr.
What is the InChIKey of 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is XAOLHUJSNJEDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3NO/c1-11(2)9(12(14,15)16)6-8-17(11)10(18)5-3-4-7-13/h9H,3-8H2,1-2H3.
What are the key properties of 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one?
5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 330.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 114271782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).