3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide

C12H11BrFNO — CID 47468902

IUPAC3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO/c1-2-7-15-12(16)6-4-9-3-5-10(13)8-11(9)14/h1,3,5,8H,4,6-7H2,(H,15,16)
InChIKeyDXYZMUSBTJDSAI-UHFFFAOYSA-N
MW284.13 g/mol
LogP2.27
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide

3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide (PubChem CID 47468902) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
PubChem CID47468902
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO/c1-2-7-15-12(16)6-4-9-3-5-10(13)8-11(9)14/h1,3,5,8H,4,6-7H2,(H,15,16)
InChIKeyDXYZMUSBTJDSAI-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
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
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
CID 60622420
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
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide (CID 47468902) is 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide is C#CCNC(=O)CCc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide?
The InChIKey is DXYZMUSBTJDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-2-7-15-12(16)6-4-9-3-5-10(13)8-11(9)14/h1,3,5,8H,4,6-7H2,(H,15,16).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide?
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide has a molecular weight of 284.13 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 47468902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).