3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide

C13H15BrClNO2 — CID 113362409

IUPAC3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cccc(Br)c1Cl
InChIInChI=1S/C13H15BrClNO2/c14-11-3-1-2-10(12(11)15)13(17)16-8-9-4-6-18-7-5-9/h1-3,9H,4-8H2,(H,16,17)
InChIKeyWJWALVYWBGBQKR-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.26
Rot. Bonds3

About 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide

3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 113362409) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
PubChem CID113362409
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cccc(Br)c1Cl
InChIInChI=1S/C13H15BrClNO2/c14-11-3-1-2-10(12(11)15)13(17)16-8-9-4-6-18-7-5-9/h1-3,9H,4-8H2,(H,16,17)
InChIKeyWJWALVYWBGBQKR-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 103988581
4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide
CID 80998003
3-bromo-2-chloro-N-(2,2-dicyclopropylethyl)benzamide
CID 103990086
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
2,3-dichloro-N-(cyclohexylmethyl)benzamide
CID 23019884
4-chloro-2-hydroxy-N-(oxan-4-ylmethyl)benzamide
CID 62328293
3-bromo-2-chloro-N-(2-cyclopentyloxyethyl)benzamide
CID 103995768
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 113362552
3-bromo-2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103993790
2-chloro-N-(cyclooctylmethyl)-3-fluorobenzamide
CID 173284973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide (CID 113362409) is 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is WJWALVYWBGBQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-11-3-1-2-10(12(11)15)13(17)16-8-9-4-6-18-7-5-9/h1-3,9H,4-8H2,(H,16,17).
What are the key properties of 3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide?
3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 332.63 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-2-chloro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 113362409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).