3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

C14H12F2N2O2 — CID 19374919

IUPAC3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
SMILESCc1cc(CCCOc2c(F)cc(C#N)cc2F)on1
InChIInChI=1S/C14H12F2N2O2/c1-9-5-11(20-18-9)3-2-4-19-14-12(15)6-10(8-17)7-13(14)16/h5-7H,2-4H2,1H3
InChIKeyKHFANLDSCOZGLU-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.14
Rot. Bonds5

About 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile (PubChem CID 19374919) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
PubChem CID19374919
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
SMILESCc1cc(CCCOc2c(F)cc(C#N)cc2F)on1
InChIInChI=1S/C14H12F2N2O2/c1-9-5-11(20-18-9)3-2-4-19-14-12(15)6-10(8-17)7-13(14)16/h5-7H,2-4H2,1H3
InChIKeyKHFANLDSCOZGLU-UHFFFAOYSA-N
XLogP3.14
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
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 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile (CID 19374919) is 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile is Cc1cc(CCCOc2c(F)cc(C#N)cc2F)on1.
What is the InChIKey of 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The InChIKey is KHFANLDSCOZGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-5-11(20-18-9)3-2-4-19-14-12(15)6-10(8-17)7-13(14)16/h5-7H,2-4H2,1H3.
What are the key properties of 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile has a molecular weight of 278.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile is sourced from PubChem (CID 19374919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).