N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide

C12H9BrFN3O — CID 118049787

IUPACN-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide
SMILESO=C(c1ccccc1F)N(Br)Cc1ncccn1
InChIInChI=1S/C12H9BrFN3O/c13-17(8-11-15-6-3-7-16-11)12(18)9-4-1-2-5-10(9)14/h1-7H,8H2
InChIKeyPHHCQQBZIWMWNM-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.57
Rot. Bonds3

About N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide

N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide (PubChem CID 118049787) has the molecular formula C12H9BrFN3O and a molecular weight of 310.13 g/mol. Its IUPAC name is N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide
PubChem CID118049787
Molecular FormulaC12H9BrFN3O
Molecular Weight310.13 g/mol
Exact Mass308.99
IUPAC NameN-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide
SMILESO=C(c1ccccc1F)N(Br)Cc1ncccn1
InChIInChI=1S/C12H9BrFN3O/c13-17(8-11-15-6-3-7-16-11)12(18)9-4-1-2-5-10(9)14/h1-7H,8H2
InChIKeyPHHCQQBZIWMWNM-UHFFFAOYSA-N
XLogP2.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 82324752
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3-[(2-fluorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
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3-[(2-fluorobenzoyl)-hydroxycarbamoyl]benzoic acid
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N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
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CID 91711960

Frequently Asked Questions

What is the IUPAC name of N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide?
The IUPAC name of N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide (CID 118049787) is N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide.
What is the SMILES notation for N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide?
The canonical SMILES for N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide is O=C(c1ccccc1F)N(Br)Cc1ncccn1.
What is the InChIKey of N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide?
The InChIKey is PHHCQQBZIWMWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O/c13-17(8-11-15-6-3-7-16-11)12(18)9-4-1-2-5-10(9)14/h1-7H,8H2.
What are the key properties of N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide?
N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide has a molecular weight of 310.13 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-2-fluoro-N-(pyrimidin-2-ylmethyl)benzamide is sourced from PubChem (CID 118049787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).