N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide

C14H13F2N3O3 — CID 139972600

IUPACN-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nn(CCC=C(F)F)c(=O)o2)c1
InChIInChI=1S/C14H13F2N3O3/c1-9(20)17-11-5-2-4-10(8-11)13-18-19(14(21)22-13)7-3-6-12(15)16/h2,4-6,8H,3,7H2,1H3,(H,17,20)
InChIKeyOFVHYHDYVQOWRQ-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.63
Rot. Bonds5

About N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide

N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide (PubChem CID 139972600) has the molecular formula C14H13F2N3O3 and a molecular weight of 309.27 g/mol. Its IUPAC name is N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide
PubChem CID139972600
Molecular FormulaC14H13F2N3O3
Molecular Weight309.27 g/mol
Exact Mass309.09
IUPAC NameN-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nn(CCC=C(F)F)c(=O)o2)c1
InChIInChI=1S/C14H13F2N3O3/c1-9(20)17-11-5-2-4-10(8-11)13-18-19(14(21)22-13)7-3-6-12(15)16/h2,4-6,8H,3,7H2,1H3,(H,17,20)
InChIKeyOFVHYHDYVQOWRQ-UHFFFAOYSA-N
XLogP2.63
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide (CID 139972600) is N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2nn(CCC=C(F)F)c(=O)o2)c1.
What is the InChIKey of N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
The InChIKey is OFVHYHDYVQOWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O3/c1-9(20)17-11-5-2-4-10(8-11)13-18-19(14(21)22-13)7-3-6-12(15)16/h2,4-6,8H,3,7H2,1H3,(H,17,20).
What are the key properties of N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide has a molecular weight of 309.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 139972600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).