3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide

C13H14Br2FNO2 — CID 114171044

IUPAC3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H14Br2FNO2/c14-8-13(4-6-19-7-5-13)17-12(18)9-2-1-3-10(15)11(9)16/h1-3H,4-8H2,(H,17,18)
InChIKeyJAXWSVNXYFTCRM-UHFFFAOYSA-N
MW395.07 g/mol
LogP3.26
Rot. Bonds3

About 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide

3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide (PubChem CID 114171044) has the molecular formula C13H14Br2FNO2 and a molecular weight of 395.07 g/mol. Its IUPAC name is 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
PubChem CID114171044
Molecular FormulaC13H14Br2FNO2
Molecular Weight395.07 g/mol
Exact Mass392.94
IUPAC Name3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H14Br2FNO2/c14-8-13(4-6-19-7-5-13)17-12(18)9-2-1-3-10(15)11(9)16/h1-3H,4-8H2,(H,17,18)
InChIKeyJAXWSVNXYFTCRM-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
CID 107956670
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
2-bromo-N-[1-(bromomethyl)cyclopropyl]-6-fluorobenzamide
CID 114561143
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide (CID 114171044) is 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide is O=C(NC1(CBr)CCOCC1)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide?
The InChIKey is JAXWSVNXYFTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FNO2/c14-8-13(4-6-19-7-5-13)17-12(18)9-2-1-3-10(15)11(9)16/h1-3H,4-8H2,(H,17,18).
What are the key properties of 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide?
3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide has a molecular weight of 395.07 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 114171044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).