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

C13H13BrF3NO — CID 175101363

IUPAC1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCCC1c1ccccc1Br
InChIInChI=1S/C13H13BrF3NO/c14-10-5-2-1-4-9(10)11-6-3-7-18(11)12(19)8-13(15,16)17/h1-2,4-5,11H,3,6-8H2
InChIKeyBBFSENDBSKYGIH-UHFFFAOYSA-N
MW336.15 g/mol
LogP4.07
Rot. Bonds2

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

1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 175101363) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID175101363
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCCC1c1ccccc1Br
InChIInChI=1S/C13H13BrF3NO/c14-10-5-2-1-4-9(10)11-6-3-7-18(11)12(19)8-13(15,16)17/h1-2,4-5,11H,3,6-8H2
InChIKeyBBFSENDBSKYGIH-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-Bromophenyl)methyl]pyrrolidin-2-one
CID 58768265
3-Bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 63789107
5-(4-Bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 44585323
3-[2-(2-bromophenyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 75425681
2-[2-(2-Bromophenyl)pyrrolidin-1-yl]acetamide
CID 118740670
N-(alpha-Cyano-4-bromobenzyl)-N-allyltrifluoroacetamide
CID 9841191
Ethanone, 2,2,2-trifluoro-1-(2-phenyl-1-pyrrolidinyl)-
CID 13496904
N-(alpha-Cyano-2-bromobenzyl)-N-allyltrifluoroacetamide
CID 59412389
(R)-N-[1-(4-Bromo-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 20684326
1-Benzyl-5-(difluoromethyl)pyrrolidin-2-one
CID 71570783
N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 101368632
N-[(3-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 102574693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 175101363) is 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCCC1c1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is BBFSENDBSKYGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-10-5-2-1-4-9(10)11-6-3-7-18(11)12(19)8-13(15,16)17/h1-2,4-5,11H,3,6-8H2.
What are the key properties of 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 336.15 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 175101363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).