N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide

C13H15BrClNO2 — CID 106300976

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15BrClNO2/c14-9-13(5-7-18-8-6-13)16-12(17)10-1-3-11(15)4-2-10/h1-4H,5-9H2,(H,16,17)
InChIKeyBBDYYAAXPTVFFL-UHFFFAOYSA-N
MW332.62 g/mol
LogP3.01
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide

N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide (PubChem CID 106300976) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.62 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
PubChem CID106300976
Molecular FormulaC13H15BrClNO2
Molecular Weight332.62 g/mol
Exact Mass331.00
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15BrClNO2/c14-9-13(5-7-18-8-6-13)16-12(17)10-1-3-11(15)4-2-10/h1-4H,5-9H2,(H,16,17)
InChIKeyBBDYYAAXPTVFFL-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.62
LogP ≤ 53.01
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

N-[1-(bromomethyl)cyclopentyl]-4-chlorobenzamide
CID 114311465
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875
N-[4-(bromomethyl)oxan-4-yl]-3-chlorothiophene-2-carboxamide
CID 106304812
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(bromomethyl)oxan-4-yl]-5-chlorothiophene-2-carboxamide
CID 106300903
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide (CID 106300976) is N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide is O=C(NC1(CBr)CCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide?
The InChIKey is BBDYYAAXPTVFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-9-13(5-7-18-8-6-13)16-12(17)10-1-3-11(15)4-2-10/h1-4H,5-9H2,(H,16,17).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide?
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide has a molecular weight of 332.62 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide is sourced from PubChem (CID 106300976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).