3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid

C20H17F6NO4 — CID 162216346

IUPAC3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESN#CCCc1ccc(OC(F)(F)F)cc1.O=C(O)CCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO.C10H9F3O3/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14;11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h3-6H,1-2H2;1-2,4-5H,3,6H2,(H,14,15)
InChIKeyZTNAHSPKVKVRKZ-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.64
Rot. Bonds7

About 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 162216346) has the molecular formula C20H17F6NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID162216346
Molecular FormulaC20H17F6NO4
Molecular Weight449.35 g/mol
Exact Mass449.11
IUPAC Name3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESN#CCCc1ccc(OC(F)(F)F)cc1.O=C(O)CCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO.C10H9F3O3/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14;11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h3-6H,1-2H2;1-2,4-5H,3,6H2,(H,14,15)
InChIKeyZTNAHSPKVKVRKZ-UHFFFAOYSA-N
XLogP5.64
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 162216346) is 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid is N#CCCc1ccc(OC(F)(F)F)cc1.O=C(O)CCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is ZTNAHSPKVKVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO.C10H9F3O3/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14;11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h3-6H,1-2H2;1-2,4-5H,3,6H2,(H,14,15).
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 449.35 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 162216346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).