2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C13H12BrF4NO — CID 116572798

IUPAC2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1cc(F)cc(Br)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H12BrF4NO/c14-9-3-8(4-10(15)6-9)5-11(20)12(13(16,17)18)1-2-19-7-12/h3-4,6,19H,1-2,5,7H2
InChIKeyWQFSDJFRZPJMFQ-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.24
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572798) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572798
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1cc(F)cc(Br)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H12BrF4NO/c14-9-3-8(4-10(15)6-9)5-11(20)12(13(16,17)18)1-2-19-7-12/h3-4,6,19H,1-2,5,7H2
InChIKeyWQFSDJFRZPJMFQ-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572798) is 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is O=C(Cc1cc(F)cc(Br)c1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is WQFSDJFRZPJMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO/c14-9-3-8(4-10(15)6-9)5-11(20)12(13(16,17)18)1-2-19-7-12/h3-4,6,19H,1-2,5,7H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 354.14 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).