1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C10H15BrF3NO — CID 102788010

IUPAC1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC1CCN(C(=O)CCC(F)(F)F)C1CBr
InChIInChI=1S/C10H15BrF3NO/c1-7-3-5-15(8(7)6-11)9(16)2-4-10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyLRNSGMOIHXVWCS-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.96
Rot. Bonds3

About 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 102788010) has the molecular formula C10H15BrF3NO and a molecular weight of 302.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID102788010
Molecular FormulaC10H15BrF3NO
Molecular Weight302.13 g/mol
Exact Mass301.03
IUPAC Name1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC1CCN(C(=O)CCC(F)(F)F)C1CBr
InChIInChI=1S/C10H15BrF3NO/c1-7-3-5-15(8(7)6-11)9(16)2-4-10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyLRNSGMOIHXVWCS-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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'}

Analyze 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 102788010) is 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is CC1CCN(C(=O)CCC(F)(F)F)C1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is LRNSGMOIHXVWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO/c1-7-3-5-15(8(7)6-11)9(16)2-4-10(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 302.13 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 102788010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).