VYBBTGLNQMAYSZ-UHFFFAOYSA-N

Name: VYBBTGLNQMAYSZ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₁₄F₈O — CID 134377830

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

IUPAC1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene

SMILESCc1cc(-c2ccccc2)c(F)cc1C#Cc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1

InChIInChI=1S/C28H14F8O/c1-15-9-20(17-5-3-2-4-6-17)21(29)12-18(15)8-7-16-10-22(30)26(23(31)11-16)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h2-6,9-14H,1H3

InChIKeyVYBBTGLNQMAYSZ-UHFFFAOYSA-N

MW518.40 g/mol

LogP8.02

Rot. Bonds4

About VYBBTGLNQMAYSZ-UHFFFAOYSA-N

VYBBTGLNQMAYSZ-UHFFFAOYSA-N (PubChem CID 134377830) has the molecular formula C₂₈H₁₄F₈O and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene.

Molecular Properties

Compound Name	VYBBTGLNQMAYSZ-UHFFFAOYSA-N
PubChem CID	134377830
Molecular Formula	C₂₈H₁₄F₈O
Molecular Weight	518.40 g/mol
Exact Mass	518.09
IUPAC Name	1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene
SMILES	Cc1cc(-c2ccccc2)c(F)cc1C#Cc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChI	InChI=1S/C28H14F8O/c1-15-9-20(17-5-3-2-4-6-17)21(29)12-18(15)8-7-16-10-22(30)26(23(31)11-16)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h2-6,9-14H,1H3
InChIKey	VYBBTGLNQMAYSZ-UHFFFAOYSA-N
XLogP	8.02
TPSA	9.23 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of VYBBTGLNQMAYSZ-UHFFFAOYSA-N?

The IUPAC name of VYBBTGLNQMAYSZ-UHFFFAOYSA-N (CID 134377830) is 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene.

What is the SMILES notation for VYBBTGLNQMAYSZ-UHFFFAOYSA-N?

The canonical SMILES for VYBBTGLNQMAYSZ-UHFFFAOYSA-N is Cc1cc(-c2ccccc2)c(F)cc1C#Cc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

What is the InChIKey of VYBBTGLNQMAYSZ-UHFFFAOYSA-N?

The InChIKey is VYBBTGLNQMAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F8O/c1-15-9-20(17-5-3-2-4-6-17)21(29)12-18(15)8-7-16-10-22(30)26(23(31)11-16)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h2-6,9-14H,1H3.

What are the key properties of VYBBTGLNQMAYSZ-UHFFFAOYSA-N?

VYBBTGLNQMAYSZ-UHFFFAOYSA-N has a molecular weight of 518.40 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for VYBBTGLNQMAYSZ-UHFFFAOYSA-N is sourced from PubChem (CID 134377830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134377830 — identifiers, structure, computed properties (public domain)

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