N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide

C17H12BrF2NO2 — CID 90576480

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12BrF2NO2/c18-13-4-3-5-14(11-13)23-9-2-1-8-21-17(22)12-6-7-15(19)16(20)10-12/h3-7,10-11H,8-9H2,(H,21,22)
InChIKeyHBAMZAAFSQGLHK-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.54
Rot. Bonds4

About N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide

N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide (PubChem CID 90576480) has the molecular formula C17H12BrF2NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
PubChem CID90576480
Molecular FormulaC17H12BrF2NO2
Molecular Weight380.19 g/mol
Exact Mass379.00
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12BrF2NO2/c18-13-4-3-5-14(11-13)23-9-2-1-8-21-17(22)12-6-7-15(19)16(20)10-12/h3-7,10-11H,8-9H2,(H,21,22)
InChIKeyHBAMZAAFSQGLHK-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'}

Analyze N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90576537
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
CID 113102457

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide (CID 90576480) is N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide is O=C(NCC#CCOc1cccc(Br)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide?
The InChIKey is HBAMZAAFSQGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2NO2/c18-13-4-3-5-14(11-13)23-9-2-1-8-21-17(22)12-6-7-15(19)16(20)10-12/h3-7,10-11H,8-9H2,(H,21,22).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide 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 N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide is sourced from PubChem (CID 90576480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).