(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone

C12H12BrF2NO2 — CID 172648171

IUPAC(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(F)(F)C2)c1
InChIInChI=1S/C12H12BrF2NO2/c1-18-8-2-3-10(13)9(6-8)11(17)16-5-4-12(14,15)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyUTBBTLRLGMDFBP-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.94
Rot. Bonds2

About (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone

(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 172648171) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID172648171
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(F)(F)C2)c1
InChIInChI=1S/C12H12BrF2NO2/c1-18-8-2-3-10(13)9(6-8)11(17)16-5-4-12(14,15)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyUTBBTLRLGMDFBP-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methoxyphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 62612905
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
(4-amino-2-bromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155490138
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78849945
1-(2-bromo-5-methoxybenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038523
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone (CID 172648171) is (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone is COc1ccc(Br)c(C(=O)N2CCC(F)(F)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is UTBBTLRLGMDFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c1-18-8-2-3-10(13)9(6-8)11(17)16-5-4-12(14,15)7-16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone?
(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 320.13 g/mol, XLogP of 2.94, 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)-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 172648171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).