2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide

C12H13BrClNO2 — CID 113257527

IUPAC2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2ccc(Cl)cc2Br)COC1
InChIInChI=1S/C12H13BrClNO2/c1-12(6-17-7-12)5-15-11(16)9-3-2-8(14)4-10(9)13/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyAFKQKKSCJYLWAC-UHFFFAOYSA-N
MW318.60 g/mol
LogP2.87
Rot. Bonds3

About 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide

2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide (PubChem CID 113257527) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
PubChem CID113257527
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2ccc(Cl)cc2Br)COC1
InChIInChI=1S/C12H13BrClNO2/c1-12(6-17-7-12)5-15-11(16)9-3-2-8(14)4-10(9)13/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyAFKQKKSCJYLWAC-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-methoxy-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78957154
3-bromo-2-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 113362552
2-(2-bromo-4-chlorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78957043
2-bromo-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 86901481
3-bromo-2-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 79035684
2,4-dibromo-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103883101
2-bromo-4-chloro-N-(1-methylcyclopropyl)benzamide
CID 103765307
2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 81280438
2-amino-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 63821646
5-chloro-4-iodo-2-methoxy-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78957032
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107990240
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
The IUPAC name of 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide (CID 113257527) is 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide is CC1(CNC(=O)c2ccc(Cl)cc2Br)COC1.
What is the InChIKey of 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
The InChIKey is AFKQKKSCJYLWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-12(6-17-7-12)5-15-11(16)9-3-2-8(14)4-10(9)13/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide?
2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide has a molecular weight of 318.60 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide is sourced from PubChem (CID 113257527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).