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

C12H10BrClF3NO — CID 168505671

IUPAC4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H10BrClF3NO/c13-5-7-3-11(19)18(6-7)10-2-1-8(4-9(10)14)12(15,16)17/h1-2,4,7H,3,5-6H2
InChIKeyDCNRDFLQBFKFBF-UHFFFAOYSA-N
MW356.57 g/mol
LogP4.11
Rot. Bonds2

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

4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168505671) has the molecular formula C12H10BrClF3NO and a molecular weight of 356.57 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168505671
Molecular FormulaC12H10BrClF3NO
Molecular Weight356.57 g/mol
Exact Mass354.96
IUPAC Name4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H10BrClF3NO/c13-5-7-3-11(19)18(6-7)10-2-1-8(4-9(10)14)12(15,16)17/h1-2,4,7H,3,5-6H2
InChIKeyDCNRDFLQBFKFBF-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 54.11
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-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505396
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
4-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 43521028
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
1-(2-amino-4-iodophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505712
1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506024

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168505671) is 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is DCNRDFLQBFKFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF3NO/c13-5-7-3-11(19)18(6-7)10-2-1-8(4-9(10)14)12(15,16)17/h1-2,4,7H,3,5-6H2.
What are the key properties of 4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 356.57 g/mol, XLogP of 4.11, 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-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168505671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).