1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one

C7H9BrF3NO — CID 80678179

IUPAC1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(Br)C1
InChIInChI=1S/C7H9BrF3NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2
InChIKeyNLJBWEGGTWTFEL-UHFFFAOYSA-N
MW260.05 g/mol
LogP1.93
Rot. Bonds1

About 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one

1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 80678179) has the molecular formula C7H9BrF3NO and a molecular weight of 260.05 g/mol. Its IUPAC name is 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
PubChem CID80678179
Molecular FormulaC7H9BrF3NO
Molecular Weight260.05 g/mol
Exact Mass258.98
IUPAC Name1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(Br)C1
InChIInChI=1S/C7H9BrF3NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2
InChIKeyNLJBWEGGTWTFEL-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.05
LogP ≤ 51.93
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-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one (CID 80678179) is 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(Br)C1.
What is the InChIKey of 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is NLJBWEGGTWTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2.
What are the key properties of 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one?
1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 260.05 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 80678179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).