4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide

C17H16BrFN2O2 — CID 51127668

IUPAC4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)CCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H16BrFN2O2/c18-14-7-5-12(15(19)9-14)6-8-16(22)21-10-11-1-3-13(4-2-11)17(20)23/h1-5,7,9H,6,8,10H2,(H2,20,23)(H,21,22)
InChIKeyUIIMRMLRCCAESO-UHFFFAOYSA-N
MW379.23 g/mol
LogP2.94
Rot. Bonds6

About 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide

4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide (PubChem CID 51127668) has the molecular formula C17H16BrFN2O2 and a molecular weight of 379.23 g/mol. Its IUPAC name is 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide
PubChem CID51127668
Molecular FormulaC17H16BrFN2O2
Molecular Weight379.23 g/mol
Exact Mass378.04
IUPAC Name4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)CCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H16BrFN2O2/c18-14-7-5-12(15(19)9-14)6-8-16(22)21-10-11-1-3-13(4-2-11)17(20)23/h1-5,7,9H,6,8,10H2,(H2,20,23)(H,21,22)
InChIKeyUIIMRMLRCCAESO-UHFFFAOYSA-N
XLogP2.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzamide
CID 51195875
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413
3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
CID 60622420
3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798562
4-[2-[(3-bromophenyl)methylamino]-2-oxoethoxy]benzamide
CID 55665561
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide?
The IUPAC name of 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide (CID 51127668) is 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide.
What is the SMILES notation for 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide?
The canonical SMILES for 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)CCc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide?
The InChIKey is UIIMRMLRCCAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2/c18-14-7-5-12(15(19)9-14)6-8-16(22)21-10-11-1-3-13(4-2-11)17(20)23/h1-5,7,9H,6,8,10H2,(H2,20,23)(H,21,22).
What are the key properties of 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide?
4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide has a molecular weight of 379.23 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide is sourced from PubChem (CID 51127668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).