2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide

C16H22BrFN2O2 — CID 120793746

IUPAC2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide
SMILESNC(C(=O)NCCCc1ccc(Br)cc1F)C1CCOCC1
InChIInChI=1S/C16H22BrFN2O2/c17-13-4-3-11(14(18)10-13)2-1-7-20-16(21)15(19)12-5-8-22-9-6-12/h3-4,10,12,15H,1-2,5-9,19H2,(H,20,21)
InChIKeyLQSXFLYOYOGQAW-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.39
Rot. Bonds6

About 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide

2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide (PubChem CID 120793746) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide
PubChem CID120793746
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Name2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide
SMILESNC(C(=O)NCCCc1ccc(Br)cc1F)C1CCOCC1
InChIInChI=1S/C16H22BrFN2O2/c17-13-4-3-11(14(18)10-13)2-1-7-20-16(21)15(19)12-5-8-22-9-6-12/h3-4,10,12,15H,1-2,5-9,19H2,(H,20,21)
InChIKeyLQSXFLYOYOGQAW-UHFFFAOYSA-N
XLogP2.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide
CID 176729594
2-[3-(4-bromo-2-fluorophenyl)propanoylamino]-N-butan-2-ylpropanamide
CID 56176596
3-(4-bromo-2-fluorophenyl)-N-[3-(cyclopropylmethoxy)propyl]propanamide
CID 56179477
3-(4-bromo-2-fluorophenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 56180206
2-[4-[3-(4-bromo-2-fluorophenyl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 56180334
2-[4-[3-(4-bromo-2-fluorophenyl)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 56180367
3-(4-bromo-2-fluorophenyl)-N-(4-methyl-2-morpholin-4-ylpentyl)propanamide
CID 56180429
3-(4-bromo-2-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 72046519
2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methoxypentanamide
CID 81088059
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-5-methoxypentanamide
CID 81088309
3-(2-bromo-5-fluorophenyl)-N-[(3R)-oxan-3-yl]propanamide
CID 99820972
3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide
CID 99820973

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide (CID 120793746) is 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide is NC(C(=O)NCCCc1ccc(Br)cc1F)C1CCOCC1.
What is the InChIKey of 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide?
The InChIKey is LQSXFLYOYOGQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c17-13-4-3-11(14(18)10-13)2-1-7-20-16(21)15(19)12-5-8-22-9-6-12/h3-4,10,12,15H,1-2,5-9,19H2,(H,20,21).
What are the key properties of 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide?
2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide has a molecular weight of 373.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 120793746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).