(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone

C13H15BrFNO — CID 79036772

IUPAC(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H15BrFNO/c1-13(2)5-6-16(8-13)12(17)10-4-3-9(15)7-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyMVHNJRMHDFHWAP-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.46
Rot. Bonds1

About (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone

(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone (PubChem CID 79036772) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
PubChem CID79036772
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H15BrFNO/c1-13(2)5-6-16(8-13)12(17)10-4-3-9(15)7-11(10)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyMVHNJRMHDFHWAP-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160973
(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79404118
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103892619
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(2-bromo-4-fluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60698441
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-4-fluorophenyl)methanone
CID 81096047
(2-bromo-4-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114777044
(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone (CID 79036772) is (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone is CC1(C)CCN(C(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is MVHNJRMHDFHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-13(2)5-6-16(8-13)12(17)10-4-3-9(15)7-11(10)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 300.17 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79036772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).