4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H10BrF4NO — CID 168505232

IUPAC4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H10BrF4NO/c13-5-7-4-10(19)18(6-7)11-8(12(15,16)17)2-1-3-9(11)14/h1-3,7H,4-6H2
InChIKeyQUKYXAGJNSDYFF-UHFFFAOYSA-N
MW340.11 g/mol
LogP3.59
Rot. Bonds2

About 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168505232) has the molecular formula C12H10BrF4NO and a molecular weight of 340.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168505232
Molecular FormulaC12H10BrF4NO
Molecular Weight340.11 g/mol
Exact Mass338.99
IUPAC Name4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H10BrF4NO/c13-5-7-4-10(19)18(6-7)11-8(12(15,16)17)2-1-3-9(11)14/h1-3,7H,4-6H2
InChIKeyQUKYXAGJNSDYFF-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682229
4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168657480
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 168503911
4-(bromomethyl)-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168505869
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
1-(2-amino-6-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672168
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
4-chloro-1-[2-chloro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168688878
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
4-amino-1-[2-methyl-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168699945
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168505232) is 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is QUKYXAGJNSDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF4NO/c13-5-7-4-10(19)18(6-7)11-8(12(15,16)17)2-1-3-9(11)14/h1-3,7H,4-6H2.
What are the key properties of 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 340.11 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168505232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).