2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole

C15H17F3N2O — CID 170752784

IUPAC2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole
SMILESCCC(F)(F)CCCc1nc(Cc2ccncc2F)co1
InChIInChI=1S/C15H17F3N2O/c1-2-15(17,18)6-3-4-14-20-12(10-21-14)8-11-5-7-19-9-13(11)16/h5,7,9-10H,2-4,6,8H2,1H3
InChIKeyRLLYMIRTRKJHIA-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.17
Rot. Bonds7

About 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole

2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole (PubChem CID 170752784) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole
PubChem CID170752784
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole
SMILESCCC(F)(F)CCCc1nc(Cc2ccncc2F)co1
InChIInChI=1S/C15H17F3N2O/c1-2-15(17,18)6-3-4-14-20-12(10-21-14)8-11-5-7-19-9-13(11)16/h5,7,9-10H,2-4,6,8H2,1H3
InChIKeyRLLYMIRTRKJHIA-UHFFFAOYSA-N
XLogP4.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole?
The IUPAC name of 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole (CID 170752784) is 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole?
The canonical SMILES for 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole is CCC(F)(F)CCCc1nc(Cc2ccncc2F)co1.
What is the InChIKey of 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole?
The InChIKey is RLLYMIRTRKJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-15(17,18)6-3-4-14-20-12(10-21-14)8-11-5-7-19-9-13(11)16/h5,7,9-10H,2-4,6,8H2,1H3.
What are the key properties of 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole?
2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole has a molecular weight of 298.31 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorohexyl)-4-[(3-fluoro-4-pyridinyl)methyl]-1,3-oxazole is sourced from PubChem (CID 170752784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).