(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone

C12H12BrF2NO2 — CID 122151894

IUPAC(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2C[C@@H](F)[C@@H](F)C2)c1
InChIInChI=1S/C12H12BrF2NO2/c1-18-7-2-3-9(13)8(4-7)12(17)16-5-10(14)11(15)6-16/h2-4,10-11H,5-6H2,1H3/t10-,11+
InChIKeyAOAGTUWFJZGJIS-PHIMTYICSA-N
MW320.13 g/mol
LogP2.59
Rot. Bonds2

About (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone (PubChem CID 122151894) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
PubChem CID122151894
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2C[C@@H](F)[C@@H](F)C2)c1
InChIInChI=1S/C12H12BrF2NO2/c1-18-7-2-3-9(13)8(4-7)12(17)16-5-10(14)11(15)6-16/h2-4,10-11H,5-6H2,1H3/t10-,11+
InChIKeyAOAGTUWFJZGJIS-PHIMTYICSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
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(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
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(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
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(2-bromo-5-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621547
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone (CID 122151894) is (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2C[C@@H](F)[C@@H](F)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone?
The InChIKey is AOAGTUWFJZGJIS-PHIMTYICSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c1-18-7-2-3-9(13)8(4-7)12(17)16-5-10(14)11(15)6-16/h2-4,10-11H,5-6H2,1H3/t10-,11+.
What are the key properties of (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone has a molecular weight of 320.13 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 122151894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).