4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide

C17H12BrF2NO2 — CID 90577685

IUPAC4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF2NO2/c18-13-5-3-12(4-6-13)17(22)21-9-1-2-10-23-16-8-7-14(19)11-15(16)20/h3-8,11H,9-10H2,(H,21,22)
InChIKeyCJONNMDISFHSRI-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.54
Rot. Bonds4

About 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide

4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide (PubChem CID 90577685) has the molecular formula C17H12BrF2NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
PubChem CID90577685
Molecular FormulaC17H12BrF2NO2
Molecular Weight380.19 g/mol
Exact Mass379.00
IUPAC Name4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF2NO2/c18-13-5-3-12(4-6-13)17(22)21-9-1-2-10-23-16-8-7-14(19)11-15(16)20/h3-8,11H,9-10H2,(H,21,22)
InChIKeyCJONNMDISFHSRI-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577816
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 90577595
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90577594
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90577857
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
The IUPAC name of 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide (CID 90577685) is 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide is O=C(NCC#CCOc1ccc(F)cc1F)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
The InChIKey is CJONNMDISFHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2NO2/c18-13-5-3-12(4-6-13)17(22)21-9-1-2-10-23-16-8-7-14(19)11-15(16)20/h3-8,11H,9-10H2,(H,21,22).
What are the key properties of 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide has a molecular weight of 380.19 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90577685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).