4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

C11H9BrF3NO — CID 168505640

IUPAC4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H9BrF3NO/c12-4-6-1-10(17)16(5-6)7-2-8(13)11(15)9(14)3-7/h2-3,6H,1,4-5H2
InChIKeyBWHXZKAAPPGTAX-UHFFFAOYSA-N
MW308.10 g/mol
LogP2.85
Rot. Bonds2

About 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (PubChem CID 168505640) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
PubChem CID168505640
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H9BrF3NO/c12-4-6-1-10(17)16(5-6)7-2-8(13)11(15)9(14)3-7/h2-3,6H,1,4-5H2
InChIKeyBWHXZKAAPPGTAX-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 168697904
4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
4-(bromomethyl)-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168505869

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one (CID 168505640) is 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is BWHXZKAAPPGTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-4-6-1-10(17)16(5-6)7-2-8(13)11(15)9(14)3-7/h2-3,6H,1,4-5H2.
What are the key properties of 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 308.10 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).