3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide

C15H16BrFN2O2 — CID 49206881

IUPAC3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
SMILESC#CCNC(=O)CCNC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-2-8-18-15(21)7-9-19-14(20)6-4-11-3-5-12(16)10-13(11)17/h1,3,5,10H,4,6-9H2,(H,18,21)(H,19,20)
InChIKeyQRBFLBCBFFEZFB-UHFFFAOYSA-N
MW355.21 g/mol
LogP1.78
Rot. Bonds7

About 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide

3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide (PubChem CID 49206881) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
PubChem CID49206881
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
SMILESC#CCNC(=O)CCNC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O2/c1-2-8-18-15(21)7-9-19-14(20)6-4-11-3-5-12(16)10-13(11)17/h1,3,5,10H,4,6-9H2,(H,18,21)(H,19,20)
InChIKeyQRBFLBCBFFEZFB-UHFFFAOYSA-N
XLogP1.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
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
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
4-[[3-(4-bromo-2-fluorophenyl)propanoylamino]methyl]benzamide
CID 51127668
3-(4-bromophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 75512525
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide (CID 49206881) is 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide is C#CCNC(=O)CCNC(=O)CCc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide?
The InChIKey is QRBFLBCBFFEZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-2-8-18-15(21)7-9-19-14(20)6-4-11-3-5-12(16)10-13(11)17/h1,3,5,10H,4,6-9H2,(H,18,21)(H,19,20).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide?
3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide has a molecular weight of 355.21 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide is sourced from PubChem (CID 49206881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).