2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide

C17H16BrFN2O2 — CID 53245432

IUPAC2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2Br)c1
InChIInChI=1S/C17H16BrFN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23)
InChIKeyPSEPCRCESOAYGQ-UHFFFAOYSA-N
MW379.23 g/mol
LogP4.58
Rot. Bonds5

About 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide

2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide (PubChem CID 53245432) has the molecular formula C17H16BrFN2O2 and a molecular weight of 379.23 g/mol. Its IUPAC name is 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide
PubChem CID53245432
Molecular FormulaC17H16BrFN2O2
Molecular Weight379.23 g/mol
Exact Mass378.04
IUPAC Name2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2Br)c1
InChIInChI=1S/C17H16BrFN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23)
InChIKeyPSEPCRCESOAYGQ-UHFFFAOYSA-N
XLogP4.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide (CID 53245432) is 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide is CCCC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2Br)c1.
What is the InChIKey of 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide?
The InChIKey is PSEPCRCESOAYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide?
2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide has a molecular weight of 379.23 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide is sourced from PubChem (CID 53245432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).