(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate

C16H13BrFNO3 — CID 26687697

IUPAC(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3/c17-12-3-1-11(2-4-12)16(21)19-10-9-15(20)22-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,21)
InChIKeyHJQJEKOYMZOIKF-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.31
Rot. Bonds5

About (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate

(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate (PubChem CID 26687697) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
PubChem CID26687697
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO3/c17-12-3-1-11(2-4-12)16(21)19-10-9-15(20)22-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,21)
InChIKeyHJQJEKOYMZOIKF-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.31
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-bromophenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 24656466
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
4-bromo-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665731
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417
propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
CID 51256412
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574554
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate (CID 26687697) is (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate is O=C(CCNC(=O)c1ccc(Br)cc1)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is HJQJEKOYMZOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c17-12-3-1-11(2-4-12)16(21)19-10-9-15(20)22-14-7-5-13(18)6-8-14/h1-8H,9-10H2,(H,19,21).
What are the key properties of (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate?
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 366.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 26687697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).