1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C12H11BrF3NO — CID 13496916

IUPAC1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC1c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO/c13-9-5-3-8(4-6-9)10-2-1-7-17(10)11(18)12(14,15)16/h3-6,10H,1-2,7H2
InChIKeyIPNGACSEZHBGPE-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.67
Rot. Bonds1

About 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 13496916) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID13496916
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC1c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO/c13-9-5-3-8(4-6-9)10-2-1-7-17(10)11(18)12(14,15)16/h3-6,10H,1-2,7H2
InChIKeyIPNGACSEZHBGPE-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 13496916) is 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCCC1c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IPNGACSEZHBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c13-9-5-3-8(4-6-9)10-2-1-7-17(10)11(18)12(14,15)16/h3-6,10H,1-2,7H2.
What are the key properties of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-(4-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-(4-bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 13496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).