4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide

C14H9Br2F3N2O — CID 123278512

IUPAC4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)ccn1)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H9Br2F3N2O/c15-7-9-2-1-8(5-11(9)14(17,18)19)13(22)21-12-6-10(16)3-4-20-12/h1-6H,7H2,(H,20,21,22)
InChIKeyNIKJHTHVIKEXOP-UHFFFAOYSA-N
MW438.04 g/mol
LogP5.01
Rot. Bonds3

About 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide

4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide (PubChem CID 123278512) has the molecular formula C14H9Br2F3N2O and a molecular weight of 438.04 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide
PubChem CID123278512
Molecular FormulaC14H9Br2F3N2O
Molecular Weight438.04 g/mol
Exact Mass435.90
IUPAC Name4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)ccn1)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H9Br2F3N2O/c15-7-9-2-1-8(5-11(9)14(17,18)19)13(22)21-12-6-10(16)3-4-20-12/h1-6H,7H2,(H,20,21,22)
InChIKeyNIKJHTHVIKEXOP-UHFFFAOYSA-N
XLogP5.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.04
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide (CID 123278512) is 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide is O=C(Nc1cc(Br)ccn1)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide?
The InChIKey is NIKJHTHVIKEXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F3N2O/c15-7-9-2-1-8(5-11(9)14(17,18)19)13(22)21-12-6-10(16)3-4-20-12/h1-6H,7H2,(H,20,21,22).
What are the key properties of 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide?
4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide has a molecular weight of 438.04 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(4-bromo-2-pyridinyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123278512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).