(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C15H19BrFN3O — CID 63168386

IUPAC(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCC(N3CCCC3)C2)c(Br)cc1F
InChIInChI=1S/C15H19BrFN3O/c16-12-8-13(17)14(18)7-11(12)15(21)20-6-3-10(9-20)19-4-1-2-5-19/h7-8,10H,1-6,9,18H2
InChIKeyOTISBQOIFODTTI-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.48
Rot. Bonds2

About (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 63168386) has the molecular formula C15H19BrFN3O and a molecular weight of 356.24 g/mol. Its IUPAC name is (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID63168386
Molecular FormulaC15H19BrFN3O
Molecular Weight356.24 g/mol
Exact Mass355.07
IUPAC Name(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCC(N3CCCC3)C2)c(Br)cc1F
InChIInChI=1S/C15H19BrFN3O/c16-12-8-13(17)14(18)7-11(12)15(21)20-6-3-10(9-20)19-4-1-2-5-19/h7-8,10H,1-6,9,18H2
InChIKeyOTISBQOIFODTTI-UHFFFAOYSA-N
XLogP2.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
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(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
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(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
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(2,4-dibromophenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 103882570
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543
(5-amino-2,3-dichlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
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(4-amino-2-chlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 63168386) is (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is Nc1cc(C(=O)N2CCC(N3CCCC3)C2)c(Br)cc1F.
What is the InChIKey of (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is OTISBQOIFODTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O/c16-12-8-13(17)14(18)7-11(12)15(21)20-6-3-10(9-20)19-4-1-2-5-19/h7-8,10H,1-6,9,18H2.
What are the key properties of (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 356.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 63168386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).