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

C18H12F2N2O2 — CID 90577816

IUPAC3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
SMILESN#Cc1cccc(C(=O)NCC#CCOc2ccc(F)cc2F)c1
InChIInChI=1S/C18H12F2N2O2/c19-15-6-7-17(16(20)11-15)24-9-2-1-8-22-18(23)14-5-3-4-13(10-14)12-21/h3-7,10-11H,8-9H2,(H,22,23)
InChIKeyQLIKNNXLGVSMOB-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.65
Rot. Bonds4

About 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide

3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide (PubChem CID 90577816) has the molecular formula C18H12F2N2O2 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
PubChem CID90577816
Molecular FormulaC18H12F2N2O2
Molecular Weight326.30 g/mol
Exact Mass326.09
IUPAC Name3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
SMILESN#Cc1cccc(C(=O)NCC#CCOc2ccc(F)cc2F)c1
InChIInChI=1S/C18H12F2N2O2/c19-15-6-7-17(16(20)11-15)24-9-2-1-8-22-18(23)14-5-3-4-13(10-14)12-21/h3-7,10-11H,8-9H2,(H,22,23)
InChIKeyQLIKNNXLGVSMOB-UHFFFAOYSA-N
XLogP2.65
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 90577595
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
The IUPAC name of 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide (CID 90577816) is 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide is N#Cc1cccc(C(=O)NCC#CCOc2ccc(F)cc2F)c1.
What is the InChIKey of 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
The InChIKey is QLIKNNXLGVSMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2/c19-15-6-7-17(16(20)11-15)24-9-2-1-8-22-18(23)14-5-3-4-13(10-14)12-21/h3-7,10-11H,8-9H2,(H,22,23).
What are the key properties of 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide?
3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide has a molecular weight of 326.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90577816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).