N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide

C13H16BrFN2O — CID 107956199

IUPACN-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(F)c(Br)c1)C1CNC1
InChIInChI=1S/C13H16BrFN2O/c1-2-5-17(10-7-16-8-10)13(18)9-3-4-12(15)11(14)6-9/h3-4,6,10,16H,2,5,7-8H2,1H3
InChIKeyPUAXWCUSAOXOGH-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds4

About N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide

N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide (PubChem CID 107956199) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide
PubChem CID107956199
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC NameN-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(F)c(Br)c1)C1CNC1
InChIInChI=1S/C13H16BrFN2O/c1-2-5-17(10-7-16-8-10)13(18)9-3-4-12(15)11(14)6-9/h3-4,6,10,16H,2,5,7-8H2,1H3
InChIKeyPUAXWCUSAOXOGH-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(azetidin-3-yl)-3,4-dimethyl-N-propylbenzamide
CID 66215454
3-bromo-N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 102684435
4-fluoro-3-methyl-N-piperidin-3-yl-N-propylbenzamide
CID 63209531
3-bromo-N-(2-chloroethyl)-N-cyclohexyl-4-fluorobenzamide
CID 107956554
N-(azetidin-3-yl)-2,3,4-trifluoro-N-propylbenzamide
CID 79749886
3-bromo-N-(3-chloropropyl)-N-cyclobutyl-4-fluorobenzamide
CID 107956894
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
3-fluoro-4-iodo-N-piperidin-4-yl-N-propylbenzamide
CID 119825905
4-bromo-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119532826
N-(4-aminocyclohexyl)-3-bromo-4-chloro-N-propylbenzamide
CID 107990599
N-(azetidin-3-yl)-5-bromo-N-propylthiophene-2-carboxamide
CID 66182885
N-(azetidin-3-yl)-5-chloro-2-iodo-N-propylbenzamide
CID 114030457

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide?
The IUPAC name of N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide (CID 107956199) is N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide is CCCN(C(=O)c1ccc(F)c(Br)c1)C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide?
The InChIKey is PUAXWCUSAOXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-2-5-17(10-7-16-8-10)13(18)9-3-4-12(15)11(14)6-9/h3-4,6,10,16H,2,5,7-8H2,1H3.
What are the key properties of N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide?
N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide has a molecular weight of 315.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-3-bromo-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 107956199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).