(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate

C16H12BrF2NO3 — CID 24656466

IUPAC(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrF2NO3/c17-10-1-4-12(5-2-10)23-15(21)7-8-20-16(22)13-6-3-11(18)9-14(13)19/h1-6,9H,7-8H2,(H,20,22)
InChIKeyPRNMTIPWNLCLCA-UHFFFAOYSA-N
MW384.18 g/mol
LogP3.45
Rot. Bonds5

About (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate

(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate (PubChem CID 24656466) has the molecular formula C16H12BrF2NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
PubChem CID24656466
Molecular FormulaC16H12BrF2NO3
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrF2NO3/c17-10-1-4-12(5-2-10)23-15(21)7-8-20-16(22)13-6-3-11(18)9-14(13)19/h1-6,9H,7-8H2,(H,20,22)
InChIKeyPRNMTIPWNLCLCA-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 51256909
(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 24657081
N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55919465
2,4-difluoro-N-(2-phenoxyethyl)benzamide
CID 26676947
2,4-difluoro-N-[3-oxo-3-(2,2,2-trifluoroethylamino)propyl]benzamide
CID 78802712
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 112739168
N-[3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657106
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 46816277
2,4-difluoro-N-[3-oxo-3-(2-phenoxyethylamino)propyl]benzamide
CID 18168568
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
2-[(4-bromo-2-fluorobenzoyl)amino]ethyl carbamate
CID 83204466

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The IUPAC name of (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate (CID 24656466) is (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The canonical SMILES for (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate is O=C(CCNC(=O)c1ccc(F)cc1F)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
The InChIKey is PRNMTIPWNLCLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO3/c17-10-1-4-12(5-2-10)23-15(21)7-8-20-16(22)13-6-3-11(18)9-14(13)19/h1-6,9H,7-8H2,(H,20,22).
What are the key properties of (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate?
(4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate has a molecular weight of 384.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 24656466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).