2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide

C13H18BrFN2O2 — CID 106143245

IUPAC2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
SMILESCN(C)CC(C)(O)CNC(=O)c1cccc(F)c1Br
InChIInChI=1S/C13H18BrFN2O2/c1-13(19,8-17(2)3)7-16-12(18)9-5-4-6-10(15)11(9)14/h4-6,19H,7-8H2,1-3H3,(H,16,18)
InChIKeyPTDIBZBRNMVVJC-UHFFFAOYSA-N
MW333.20 g/mol
LogP1.63
Rot. Bonds5

About 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide

2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide (PubChem CID 106143245) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
PubChem CID106143245
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
SMILESCN(C)CC(C)(O)CNC(=O)c1cccc(F)c1Br
InChIInChI=1S/C13H18BrFN2O2/c1-13(19,8-17(2)3)7-16-12(18)9-5-4-6-10(15)11(9)14/h4-6,19H,7-8H2,1-3H3,(H,16,18)
InChIKeyPTDIBZBRNMVVJC-UHFFFAOYSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
CID 106148349
5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-fluorobenzamide
CID 103839807
2-bromo-3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 115360486
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 103840160
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-methylbenzamide
CID 103848640
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-fluoro-5-methylbenzamide
CID 103839903
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
CID 103840192
3-amino-2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 106139493
5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-hydroxybenzamide
CID 103841103
2-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-fluorobenzamide
CID 62649866
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzamide
CID 103839610
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,6-dimethylbenzamide
CID 103839801

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide (CID 106143245) is 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide is CN(C)CC(C)(O)CNC(=O)c1cccc(F)c1Br.
What is the InChIKey of 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide?
The InChIKey is PTDIBZBRNMVVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-13(19,8-17(2)3)7-16-12(18)9-5-4-6-10(15)11(9)14/h4-6,19H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide?
2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide has a molecular weight of 333.20 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide is sourced from PubChem (CID 106143245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).