3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide

C13H12ClF2NO2 — CID 90577651

IUPAC3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
SMILESO=C(CCCl)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C13H12ClF2NO2/c14-6-5-13(18)17-7-1-2-8-19-12-4-3-10(15)9-11(12)16/h3-4,9H,5-8H2,(H,17,18)
InChIKeyPVTUCRVDXKCJCW-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.09
Rot. Bonds5

About 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide

3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide (PubChem CID 90577651) has the molecular formula C13H12ClF2NO2 and a molecular weight of 287.69 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
PubChem CID90577651
Molecular FormulaC13H12ClF2NO2
Molecular Weight287.69 g/mol
Exact Mass287.05
IUPAC Name3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
SMILESO=C(CCCl)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C13H12ClF2NO2/c14-6-5-13(18)17-7-1-2-8-19-12-4-3-10(15)9-11(12)16/h3-4,9H,5-8H2,(H,17,18)
InChIKeyPVTUCRVDXKCJCW-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
3-cyclohexyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577641
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
CID 90577572
3-chloro-N-(4-naphthalen-1-yloxybut-2-ynyl)propanamide
CID 90578056
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90577812
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-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90577590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide?
The IUPAC name of 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide (CID 90577651) is 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide is O=C(CCCl)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide?
The InChIKey is PVTUCRVDXKCJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO2/c14-6-5-13(18)17-7-1-2-8-19-12-4-3-10(15)9-11(12)16/h3-4,9H,5-8H2,(H,17,18).
What are the key properties of 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide?
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide has a molecular weight of 287.69 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide is sourced from PubChem (CID 90577651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).