2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

C13H17BrFNO2 — CID 118957425

IUPAC2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@H](C)N(Cc1ccc(F)cc1)C(=O)CBr
InChIInChI=1S/C13H17BrFNO2/c1-10(9-18-2)16(13(17)7-14)8-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyGIIHGANFCJOPSG-JTQLQIEISA-N
MW318.19 g/mol
LogP2.58
Rot. Bonds6

About 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide (PubChem CID 118957425) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
PubChem CID118957425
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@H](C)N(Cc1ccc(F)cc1)C(=O)CBr
InChIInChI=1S/C13H17BrFNO2/c1-10(9-18-2)16(13(17)7-14)8-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyGIIHGANFCJOPSG-JTQLQIEISA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl-propanoylamino]-N-(2-methoxyethyl)propanamide
CID 133213000
4-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 54978956
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
CID 53305745
N-benzyl-N-(1-methoxypropan-2-yl)-2,2-dimethylpropanamide
CID 117060748
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethylamino)-N-methylacetamide;hydrochloride
CID 119683673
methyl (2S)-2-[(2-bromoacetyl)-[(4-fluorophenyl)methyl]amino]-3-(1H-indol-3-yl)propanoate
CID 53306241
2-[ethyl(1-methoxypropan-2-yl)amino]-1-(4-fluorophenyl)propan-1-one
CID 55010167
2-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyethyl)-2-N-methylpropane-1,2-diamine
CID 62569093
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
N-[(4-fluorophenyl)methyl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]propanamide
CID 46045670
2-amino-N-butan-2-yl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 112517436
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(2-methoxyethylamino)acetamide
CID 79282506

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide (CID 118957425) is 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The canonical SMILES for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide is COC[C@H](C)N(Cc1ccc(F)cc1)C(=O)CBr.
What is the InChIKey of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The InChIKey is GIIHGANFCJOPSG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-10(9-18-2)16(13(17)7-14)8-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide has a molecular weight of 318.19 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide is sourced from PubChem (CID 118957425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).