N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide

C13H15BrFNO3 — CID 114170584

IUPACN-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1cc(F)ccc1O
InChIInChI=1S/C13H15BrFNO3/c14-8-13(3-5-19-6-4-13)16-12(18)10-7-9(15)1-2-11(10)17/h1-2,7,17H,3-6,8H2,(H,16,18)
InChIKeyVMLXPZKOQRWCHZ-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.21
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide

N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide (PubChem CID 114170584) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
PubChem CID114170584
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1cc(F)ccc1O
InChIInChI=1S/C13H15BrFNO3/c14-8-13(3-5-19-6-4-13)16-12(18)10-7-9(15)1-2-11(10)17/h1-2,7,17H,3-6,8H2,(H,16,18)
InChIKeyVMLXPZKOQRWCHZ-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(bromomethyl)cyclopropyl]-2,5-dihydroxybenzamide
CID 107726184
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
5-fluoro-2-hydroxy-N-[1-(hydroxymethyl)cyclobutyl]benzamide
CID 115883957
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
5-bromo-N-[1-(bromomethyl)cyclopropyl]-2-hydroxybenzamide
CID 107730507
3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
CID 114171044
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
5-fluoro-2-hydroxy-N-(1-methylcyclopropyl)benzamide
CID 115883770
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-difluorobenzamide
CID 114315081

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide (CID 114170584) is N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide is O=C(NC1(CBr)CCOCC1)c1cc(F)ccc1O.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide?
The InChIKey is VMLXPZKOQRWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c14-8-13(3-5-19-6-4-13)16-12(18)10-7-9(15)1-2-11(10)17/h1-2,7,17H,3-6,8H2,(H,16,18).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide?
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide has a molecular weight of 332.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 114170584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).