1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C12H11BrF3NO — CID 62647346

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC1c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO/c13-9-4-1-3-8(7-9)10-5-2-6-17(10)11(18)12(14,15)16/h1,3-4,7,10H,2,5-6H2
InChIKeyRDQPSENJGMVWEE-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.67
Rot. Bonds1

About 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 62647346) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID62647346
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC1c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO/c13-9-4-1-3-8(7-9)10-5-2-6-17(10)11(18)12(14,15)16/h1,3-4,7,10H,2,5-6H2
InChIKeyRDQPSENJGMVWEE-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-bromophenyl)propyl]acetamide
CID 2834229
1-[(2-Bromophenyl)methyl]pyrrolidin-2-one
CID 58768265
3-Bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 63789107
1-[3-[1-(5-Bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
CID 71916310
N-(alpha-Cyano-4-bromobenzyl)-N-allyltrifluoroacetamide
CID 9841191
1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 10968831
Ethanone, 2,2,2-trifluoro-1-(2-phenyl-1-pyrrolidinyl)-
CID 13496904
N-(alpha-Cyano-2-bromobenzyl)-N-allyltrifluoroacetamide
CID 59412389
1-[(2E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine
CID 2420624
N-[2-(3-bromophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 18414326
(R)-N-[1-(4-Bromo-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 20684326
2-(3-Bromophenyl)-1-methylpyrrolidine
CID 284900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 62647346) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCCC1c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RDQPSENJGMVWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c13-9-4-1-3-8(7-9)10-5-2-6-17(10)11(18)12(14,15)16/h1,3-4,7,10H,2,5-6H2.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 322.12 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62647346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).