4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile

Name: 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₄F₃NO — CID 15672493

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile

SMILESN#CCC(C(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1

InChIInChI=1S/C18H14F3NO/c19-18(20,21)15-8-4-5-13(11-15)12-17(23)16(9-10-22)14-6-2-1-3-7-14/h1-8,11,16H,9,12H2

InChIKeyQVYFLAINCUGXCB-UHFFFAOYSA-N

MW317.31 g/mol

LogP4.51

Rot. Bonds5

About 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile

4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile (PubChem CID 15672493) has the molecular formula C₁₈H₁₄F₃NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name	4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile
PubChem CID	15672493
Molecular Formula	C₁₈H₁₄F₃NO
Molecular Weight	317.31 g/mol
Exact Mass	317.10
IUPAC Name	4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile
SMILES	N#CCC(C(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1
InChI	InChI=1S/C18H14F3NO/c19-18(20,21)15-8-4-5-13(11-15)12-17(23)16(9-10-22)14-6-2-1-3-7-14/h1-8,11,16H,9,12H2
InChIKey	QVYFLAINCUGXCB-UHFFFAOYSA-N
XLogP	4.51
TPSA	40.86 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.31
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile?

The IUPAC name of 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile (CID 15672493) is 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile.

What is the SMILES notation for 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile?

The canonical SMILES for 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile is N#CCC(C(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile?

The InChIKey is QVYFLAINCUGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c19-18(20,21)15-8-4-5-13(11-15)12-17(23)16(9-10-22)14-6-2-1-3-7-14/h1-8,11,16H,9,12H2.

What are the key properties of 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile?

4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile has a molecular weight of 317.31 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-3-phenyl-5-[3-(trifluoromethyl)phenyl]pentanenitrile is sourced from PubChem (CID 15672493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 15672493 — identifiers, structure, computed properties (public domain)

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