5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene

C21H11F5O — CID 163971086

IUPAC5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESFc1cc(OCc2ccc(C#Cc3c(F)cccc3F)cc2)cc(F)c1F
InChIInChI=1S/C21H11F5O/c22-17-2-1-3-18(23)16(17)9-8-13-4-6-14(7-5-13)12-27-15-10-19(24)21(26)20(25)11-15/h1-7,10-11H,12H2
InChIKeySQATYWSFFVHFQP-UHFFFAOYSA-N
MW374.31 g/mol
LogP5.36
Rot. Bonds3

About 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene

5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 163971086) has the molecular formula C21H11F5O and a molecular weight of 374.31 g/mol. Its IUPAC name is 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID163971086
Molecular FormulaC21H11F5O
Molecular Weight374.31 g/mol
Exact Mass374.07
IUPAC Name5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESFc1cc(OCc2ccc(C#Cc3c(F)cccc3F)cc2)cc(F)c1F
InChIInChI=1S/C21H11F5O/c22-17-2-1-3-18(23)16(17)9-8-13-4-6-14(7-5-13)12-27-15-10-19(24)21(26)20(25)11-15/h1-7,10-11H,12H2
InChIKeySQATYWSFFVHFQP-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene (CID 163971086) is 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene is Fc1cc(OCc2ccc(C#Cc3c(F)cccc3F)cc2)cc(F)c1F.
What is the InChIKey of 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is SQATYWSFFVHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5O/c22-17-2-1-3-18(23)16(17)9-8-13-4-6-14(7-5-13)12-27-15-10-19(24)21(26)20(25)11-15/h1-7,10-11H,12H2.
What are the key properties of 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 374.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 163971086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).