2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C12H9F4N3 — CID 71378735

IUPAC2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccc(F)cn1
InChIInChI=1S/C12H9F4N3/c13-9-1-2-10(19-6-9)5-11(7-17,8-18)3-4-12(14,15)16/h1-2,6H,3-5H2
InChIKeyHBKRDHLELDQYBT-UHFFFAOYSA-N
MW271.22 g/mol
LogP3.14
Rot. Bonds4

About 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 71378735) has the molecular formula C12H9F4N3 and a molecular weight of 271.22 g/mol. Its IUPAC name is 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID71378735
Molecular FormulaC12H9F4N3
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1ccc(F)cn1
InChIInChI=1S/C12H9F4N3/c13-9-1-2-10(19-6-9)5-11(7-17,8-18)3-4-12(14,15)16/h1-2,6H,3-5H2
InChIKeyHBKRDHLELDQYBT-UHFFFAOYSA-N
XLogP3.14
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 71378735) is 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1ccc(F)cn1.
What is the InChIKey of 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is HBKRDHLELDQYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3/c13-9-1-2-10(19-6-9)5-11(7-17,8-18)3-4-12(14,15)16/h1-2,6H,3-5H2.
What are the key properties of 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 271.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 71378735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).