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

C9H13BrF3NO — CID 114801649

IUPAC1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(CCBr)C1
InChIInChI=1S/C9H13BrF3NO/c10-3-1-7-2-4-14(6-7)8(15)5-9(11,12)13/h7H,1-6H2
InChIKeyUHJALCKCSLNQBM-UHFFFAOYSA-N
MW288.11 g/mol
LogP2.57
Rot. Bonds3

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

1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 114801649) has the molecular formula C9H13BrF3NO and a molecular weight of 288.11 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID114801649
Molecular FormulaC9H13BrF3NO
Molecular Weight288.11 g/mol
Exact Mass287.01
IUPAC Name1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(CCBr)C1
InChIInChI=1S/C9H13BrF3NO/c10-3-1-7-2-4-14(6-7)8(15)5-9(11,12)13/h7H,1-6H2
InChIKeyUHJALCKCSLNQBM-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 52.57
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]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 114801649) is 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is UHJALCKCSLNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3NO/c10-3-1-7-2-4-14(6-7)8(15)5-9(11,12)13/h7H,1-6H2.
What are the key properties of 1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 288.11 g/mol, XLogP of 2.57, 3 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]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 114801649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).