4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile

C15H15F2N3O — CID 133347589

IUPAC4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
SMILESCc1noc(C)c1CCCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H15F2N3O/c1-9-12(10(2)21-20-9)4-3-5-19-15-13(16)6-11(8-18)7-14(15)17/h6-7,19H,3-5H2,1-2H3
InChIKeyDZVDJBYFDVESNO-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.49
Rot. Bonds5

About 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile

4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile (PubChem CID 133347589) has the molecular formula C15H15F2N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
PubChem CID133347589
Molecular FormulaC15H15F2N3O
Molecular Weight291.30 g/mol
Exact Mass291.12
IUPAC Name4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
SMILESCc1noc(C)c1CCCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H15F2N3O/c1-9-12(10(2)21-20-9)4-3-5-19-15-13(16)6-11(8-18)7-14(15)17/h6-7,19H,3-5H2,1-2H3
InChIKeyDZVDJBYFDVESNO-UHFFFAOYSA-N
XLogP3.49
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile (CID 133347589) is 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile is Cc1noc(C)c1CCCNc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile?
The InChIKey is DZVDJBYFDVESNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O/c1-9-12(10(2)21-20-9)4-3-5-19-15-13(16)6-11(8-18)7-14(15)17/h6-7,19H,3-5H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile?
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile has a molecular weight of 291.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 133347589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).