(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide

C13H16BrFN2O2 — CID 40803233

IUPAC(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
SMILESCC[C@@H](Br)C(=O)NCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H16BrFN2O2/c1-2-11(14)13(19)16-7-6-12(18)17-10-5-3-4-9(15)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyGMJKDBSZCAOEJQ-LLVKDONJSA-N
MW331.19 g/mol
LogP2.44
Rot. Bonds6

About (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide

(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide (PubChem CID 40803233) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
PubChem CID40803233
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
SMILESCC[C@@H](Br)C(=O)NCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H16BrFN2O2/c1-2-11(14)13(19)16-7-6-12(18)17-10-5-3-4-9(15)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyGMJKDBSZCAOEJQ-LLVKDONJSA-N
XLogP2.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499765
(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
CID 40803225
N-(3-fluorophenyl)-3-(4-methylanilino)propanamide
CID 109034497
3-(4-acetamidoanilino)-N-(3-fluorophenyl)propanamide
CID 109041254
3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid
CID 43466320
(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide
CID 40803315
N-ethyl-N'-(3-fluorophenyl)propanediamide
CID 67472700
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
CID 40803216
3-(4-bromo-3-methylanilino)-N-(3-fluorophenyl)propanamide
CID 109042030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide?
The IUPAC name of (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide (CID 40803233) is (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide.
What is the SMILES notation for (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide?
The canonical SMILES for (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide is CC[C@@H](Br)C(=O)NCCC(=O)Nc1cccc(F)c1.
What is the InChIKey of (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide?
The InChIKey is GMJKDBSZCAOEJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-2-11(14)13(19)16-7-6-12(18)17-10-5-3-4-9(15)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,16,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide?
(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide has a molecular weight of 331.19 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide is sourced from PubChem (CID 40803233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).