4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole

C13H15F2NO — CID 151254887

IUPAC4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole
SMILESCCC(CC1COC=N1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO/c1-2-9(5-11-7-17-8-16-11)10-3-4-12(14)13(15)6-10/h3-4,6,8-9,11H,2,5,7H2,1H3
InChIKeyNTCUNIVCEVZBMT-UHFFFAOYSA-N
MW239.26 g/mol
LogP3.28
Rot. Bonds4

About 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole

4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole (PubChem CID 151254887) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole
PubChem CID151254887
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole
SMILESCCC(CC1COC=N1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO/c1-2-9(5-11-7-17-8-16-11)10-3-4-12(14)13(15)6-10/h3-4,6,8-9,11H,2,5,7H2,1H3
InChIKeyNTCUNIVCEVZBMT-UHFFFAOYSA-N
XLogP3.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole (CID 151254887) is 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole is CCC(CC1COC=N1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is NTCUNIVCEVZBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-2-9(5-11-7-17-8-16-11)10-3-4-12(14)13(15)6-10/h3-4,6,8-9,11H,2,5,7H2,1H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole?
4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 239.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)butyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 151254887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).