2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C13H13BrF3NO — CID 116572808

IUPAC2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1ccccc1Br)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H13BrF3NO/c14-10-4-2-1-3-9(10)7-11(19)12(13(15,16)17)5-6-18-8-12/h1-4,18H,5-8H2
InChIKeySZGNJBVCYKMODT-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.10
Rot. Bonds3

About 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572808) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572808
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1ccccc1Br)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H13BrF3NO/c14-10-4-2-1-3-9(10)7-11(19)12(13(15,16)17)5-6-18-8-12/h1-4,18H,5-8H2
InChIKeySZGNJBVCYKMODT-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572808) is 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is O=C(Cc1ccccc1Br)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is SZGNJBVCYKMODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-10-4-2-1-3-9(10)7-11(19)12(13(15,16)17)5-6-18-8-12/h1-4,18H,5-8H2.
What are the key properties of 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 336.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).