N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide

C12H10BrF2NO — CID 172646980

IUPACN-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide
SMILESO=C(NC12CC(C1)C2)c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H10BrF2NO/c13-8-1-7(9(14)2-10(8)15)11(17)16-12-3-6(4-12)5-12/h1-2,6H,3-5H2,(H,16,17)
InChIKeyWUYZTJZJEDAGMB-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.01
Rot. Bonds2

About N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide

N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide (PubChem CID 172646980) has the molecular formula C12H10BrF2NO and a molecular weight of 302.12 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide
PubChem CID172646980
Molecular FormulaC12H10BrF2NO
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide
SMILESO=C(NC12CC(C1)C2)c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H10BrF2NO/c13-8-1-7(9(14)2-10(8)15)11(17)16-12-3-6(4-12)5-12/h1-2,6H,3-5H2,(H,16,17)
InChIKeyWUYZTJZJEDAGMB-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-4-chloro-2-fluorobenzamide
CID 46697450
N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-methylbenzamide
CID 172646961
N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide
CID 2966846
N-(1-adamantyl)-5-fluoro-2-hydroxybenzamide
CID 115298818
N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-ethoxybenzamide
CID 172646967
N-(1-adamantyl)-4-fluoro-2-methylbenzamide
CID 115745078
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-(trifluoromethyl)benzamide
CID 172646989
N-(1-bicyclo[1.1.1]pentanyl)-3-bromo-5-methylbenzamide
CID 166001396
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-5-iodobenzamide
CID 172646928
N-(1-adamantyl)-4-bromo-2-(hydroxymethyl)benzamide
CID 118215716
N-(1-adamantyl)-2-amino-5-bromopyridine-3-carboxamide
CID 62153733
N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide (CID 172646980) is N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide is O=C(NC12CC(C1)C2)c1cc(Br)c(F)cc1F.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide?
The InChIKey is WUYZTJZJEDAGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO/c13-8-1-7(9(14)2-10(8)15)11(17)16-12-3-6(4-12)5-12/h1-2,6H,3-5H2,(H,16,17).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide?
N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide has a molecular weight of 302.12 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-5-bromo-2,4-difluorobenzamide is sourced from PubChem (CID 172646980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).