4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide

C9H8Br2FN3O — CID 174023827

IUPAC4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide
SMILESO=C(NC1NN[C@H]1Br)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H8Br2FN3O/c10-5-2-1-4(3-6(5)12)9(16)13-8-7(11)14-15-8/h1-3,7-8,14-15H,(H,13,16)/t7-,8?/m1/s1
InChIKeyHOAALXSXRBXKLB-GVHYBUMESA-N
MW352.99 g/mol
LogP1.47
Rot. Bonds2

About 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide

4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide (PubChem CID 174023827) has the molecular formula C9H8Br2FN3O and a molecular weight of 352.99 g/mol. Its IUPAC name is 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide
PubChem CID174023827
Molecular FormulaC9H8Br2FN3O
Molecular Weight352.99 g/mol
Exact Mass350.90
IUPAC Name4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide
SMILESO=C(NC1NN[C@H]1Br)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H8Br2FN3O/c10-5-2-1-4(3-6(5)12)9(16)13-8-7(11)14-15-8/h1-3,7-8,14-15H,(H,13,16)/t7-,8?/m1/s1
InChIKeyHOAALXSXRBXKLB-GVHYBUMESA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.99
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386400
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4-bromo-3-fluoro-N-[4-(methylamino)cyclohexyl]benzamide
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4-bromo-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
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4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
4-bromo-N-(2,3-dimethylcyclopentyl)-3-fluorobenzamide
CID 64920634
4-bromo-3-fluoro-N-(2-methylpiperidin-3-yl)benzamide
CID 114695015
4-bromo-3-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
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4-bromo-N-(2,4-dimethylcyclohexyl)-3-fluorobenzamide
CID 63997773
4-bromo-N-[(1R,2R)-2-carbamoylcyclopentyl]-3-fluorobenzamide
CID 96519279
4-bromo-N-[(2-bromocyclopentyl)methyl]-3-fluorobenzamide
CID 113275433
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide (CID 174023827) is 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide is O=C(NC1NN[C@H]1Br)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide?
The InChIKey is HOAALXSXRBXKLB-GVHYBUMESA-N. The full InChI is InChI=1S/C9H8Br2FN3O/c10-5-2-1-4(3-6(5)12)9(16)13-8-7(11)14-15-8/h1-3,7-8,14-15H,(H,13,16)/t7-,8?/m1/s1.
What are the key properties of 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide?
4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide has a molecular weight of 352.99 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4S)-4-bromodiazetidin-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 174023827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).