4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide

C13H16BrFN2O2 — CID 122157400

IUPAC4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC(C)C(=O)NCCF
InChIInChI=1S/C13H16BrFN2O2/c1-8-7-10(14)3-4-11(8)13(19)17-9(2)12(18)16-6-5-15/h3-4,7,9H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyMSPNLYPOJHKUPH-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.96
Rot. Bonds5

About 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide

4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide (PubChem CID 122157400) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
PubChem CID122157400
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC(C)C(=O)NCCF
InChIInChI=1S/C13H16BrFN2O2/c1-8-7-10(14)3-4-11(8)13(19)17-9(2)12(18)16-6-5-15/h3-4,7,9H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyMSPNLYPOJHKUPH-UHFFFAOYSA-N
XLogP1.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
N-[(2S)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2,3-dimethylbenzamide
CID 129480791
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107025287
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
CID 113376588
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
5-bromo-2-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733019
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide (CID 122157400) is 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NC(C)C(=O)NCCF.
What is the InChIKey of 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
The InChIKey is MSPNLYPOJHKUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-8-7-10(14)3-4-11(8)13(19)17-9(2)12(18)16-6-5-15/h3-4,7,9H,5-6H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide?
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide has a molecular weight of 331.19 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 122157400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).