1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one

C12H12BrF2NO — CID 118225502

IUPAC1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF2NO/c13-10-6-8(3-4-9(10)12(14)15)7-16-5-1-2-11(16)17/h3-4,6,12H,1-2,5,7H2
InChIKeyDJGAFSJSSJLUDX-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.51
Rot. Bonds3

About 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one

1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 118225502) has the molecular formula C12H12BrF2NO and a molecular weight of 304.13 g/mol. Its IUPAC name is 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID118225502
Molecular FormulaC12H12BrF2NO
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF2NO/c13-10-6-8(3-4-9(10)12(14)15)7-16-5-1-2-11(16)17/h3-4,6,12H,1-2,5,7H2
InChIKeyDJGAFSJSSJLUDX-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-Bromo-4-methylphenyl)(pyrrolidin-1-yl)methanone
CID 833231
N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 62679370
3-Bromo-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 18978811
1-[(2-Bromophenyl)methyl]pyrrolidin-2-one
CID 58768265
1-[4-(Trifluoromethyl)benzyl]pyrrolidin-2-one
CID 71823759
2-Bromo-N,N-bis(1-methylethyl)-4-(trifluoromethyl)benzamide
CID 135057726
(4S)-1-benzyl-4-(bromomethyl)-3,3-difluoropyrrolidin-2-one
CID 129385793
N-[(2-bromo-5-fluorophenyl)methyl]-N-methylbut-2-ynamide
CID 135085705
N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 15835968
3-Bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
CID 84597415
3-Bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile
CID 86783497
1-(6-Bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,2-difluoroethanone
CID 122139545

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 118225502) is 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(C(F)F)c(Br)c1.
What is the InChIKey of 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is DJGAFSJSSJLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO/c13-10-6-8(3-4-9(10)12(14)15)7-16-5-1-2-11(16)17/h3-4,6,12H,1-2,5,7H2.
What are the key properties of 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one?
1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 304.13 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118225502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).