4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile

C17H13F3N2O — CID 141341547

IUPAC4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2cc(F)c(-c3ncccc3F)c(F)c2)CCOCC1
InChIInChI=1S/C17H13F3N2O/c18-12-2-1-5-22-16(12)15-13(19)8-11(9-14(15)20)17(10-21)3-6-23-7-4-17/h1-2,5,8-9H,3-4,6-7H2
InChIKeyRNQCQAOTONAAOE-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.74
Rot. Bonds2

About 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile

4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile (PubChem CID 141341547) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile
PubChem CID141341547
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2cc(F)c(-c3ncccc3F)c(F)c2)CCOCC1
InChIInChI=1S/C17H13F3N2O/c18-12-2-1-5-22-16(12)15-13(19)8-11(9-14(15)20)17(10-21)3-6-23-7-4-17/h1-2,5,8-9H,3-4,6-7H2
InChIKeyRNQCQAOTONAAOE-UHFFFAOYSA-N
XLogP3.74
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile (CID 141341547) is 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile is N#CC1(c2cc(F)c(-c3ncccc3F)c(F)c2)CCOCC1.
What is the InChIKey of 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile?
The InChIKey is RNQCQAOTONAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c18-12-2-1-5-22-16(12)15-13(19)8-11(9-14(15)20)17(10-21)3-6-23-7-4-17/h1-2,5,8-9H,3-4,6-7H2.
What are the key properties of 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile?
4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile has a molecular weight of 318.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-(3-fluoro-2-pyridinyl)phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 141341547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).