1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C10H15BrF3NO — CID 114801430

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(CCBr)C1
InChIInChI=1S/C10H15BrF3NO/c11-5-2-8-3-6-15(7-8)9(16)1-4-10(12,13)14/h8H,1-7H2
InChIKeyAQLNGHXIFYEXIG-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.96
Rot. Bonds4

About 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 114801430) has the molecular formula C10H15BrF3NO and a molecular weight of 302.13 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID114801430
Molecular FormulaC10H15BrF3NO
Molecular Weight302.13 g/mol
Exact Mass301.03
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(CCBr)C1
InChIInChI=1S/C10H15BrF3NO/c11-5-2-8-3-6-15(7-8)9(16)1-4-10(12,13)14/h8H,1-7H2
InChIKeyAQLNGHXIFYEXIG-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.96
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-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 114801430) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is AQLNGHXIFYEXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO/c11-5-2-8-3-6-15(7-8)9(16)1-4-10(12,13)14/h8H,1-7H2.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 302.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 114801430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).