3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

C13H15BrFNO3 — CID 106548206

IUPAC3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESO=C(NC1(CO)CCOCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFNO3/c14-10-3-1-2-9(11(10)15)12(18)16-13(8-17)4-6-19-7-5-13/h1-3,17H,4-8H2,(H,16,18)
InChIKeyZJKSIKLDQLDIJU-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.86
Rot. Bonds3

About 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 106548206) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID106548206
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESO=C(NC1(CO)CCOCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFNO3/c14-10-3-1-2-9(11(10)15)12(18)16-13(8-17)4-6-19-7-5-13/h1-3,17H,4-8H2,(H,16,18)
InChIKeyZJKSIKLDQLDIJU-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
CID 114171044
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 104630465
5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296663
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
CID 107956670
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]furan-3-carboxamide
CID 107091848
N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzamide
CID 103954290
2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686
2-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-3-carboxamide
CID 104630360
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (CID 106548206) is 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is O=C(NC1(CO)CCOCC1)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is ZJKSIKLDQLDIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c14-10-3-1-2-9(11(10)15)12(18)16-13(8-17)4-6-19-7-5-13/h1-3,17H,4-8H2,(H,16,18).
What are the key properties of 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide has a molecular weight of 332.17 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 106548206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).