2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide

C12H13BrFNO2 — CID 97221363

IUPAC2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide
SMILESO=C(N[C@H]1CCCOC1)c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFNO2/c13-9-4-1-5-10(14)11(9)12(16)15-8-3-2-6-17-7-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)/t8-/m0/s1
InChIKeyOORVFZGSIWRQHG-QMMMGPOBSA-N
MW302.14 g/mol
LogP2.50
Rot. Bonds2

About 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide

2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide (PubChem CID 97221363) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide
PubChem CID97221363
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide
SMILESO=C(N[C@H]1CCCOC1)c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFNO2/c13-9-4-1-5-10(14)11(9)12(16)15-8-3-2-6-17-7-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)/t8-/m0/s1
InChIKeyOORVFZGSIWRQHG-QMMMGPOBSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2,6-difluoro-N-(oxan-3-yl)benzamide
CID 79773740
2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
CID 103740066
2-bromo-N-(3,4-dimethylcyclohexyl)-6-fluorobenzamide
CID 104578735
4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 114558567
2-bromo-6-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113342855
4-bromo-3-fluoro-N-(oxan-3-yl)-5-sulfamoylbenzamide
CID 65389059
4-bromo-3-chloro-N-(oxan-3-yl)benzamide
CID 81004514
2-bromo-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106361705
N-cyclooctyl-2-fluoro-6-hydroxybenzamide
CID 107015091
3-hydroxy-2-methyl-N-(oxan-3-yl)benzamide
CID 82829580
4-fluoro-N-(oxan-3-yl)-3-sulfamoylbenzamide
CID 63613936
2-chloro-6-fluoro-N-(oxan-4-yl)benzamide
CID 110726834

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide?
The IUPAC name of 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide (CID 97221363) is 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide.
What is the SMILES notation for 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide?
The canonical SMILES for 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide is O=C(N[C@H]1CCCOC1)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide?
The InChIKey is OORVFZGSIWRQHG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-9-4-1-5-10(14)11(9)12(16)15-8-3-2-6-17-7-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide?
2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide has a molecular weight of 302.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide is sourced from PubChem (CID 97221363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).