2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene

C21H14F4 — CID 139854129

IUPAC2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
SMILESCCCc1c(F)cc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1F
InChIInChI=1S/C21H14F4/c1-2-3-18-19(23)12-16(20(24)21(18)25)7-5-13-4-6-15-11-17(22)9-8-14(15)10-13/h4,6,8-12H,2-3H2,1H3
InChIKeyURWLNQCMQOTKLQ-UHFFFAOYSA-N
MW342.34 g/mol
LogP5.75
Rot. Bonds2

About 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene

2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene (PubChem CID 139854129) has the molecular formula C21H14F4 and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
PubChem CID139854129
Molecular FormulaC21H14F4
Molecular Weight342.34 g/mol
Exact Mass342.10
IUPAC Name2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
SMILESCCCc1c(F)cc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1F
InChIInChI=1S/C21H14F4/c1-2-3-18-19(23)12-16(20(24)21(18)25)7-5-13-4-6-15-11-17(22)9-8-14(15)10-13/h4,6,8-12H,2-3H2,1H3
InChIKeyURWLNQCMQOTKLQ-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene (CID 139854129) is 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene is CCCc1c(F)cc(C#Cc2ccc3cc(F)ccc3c2)c(F)c1F.
What is the InChIKey of 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene?
The InChIKey is URWLNQCMQOTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4/c1-2-3-18-19(23)12-16(20(24)21(18)25)7-5-13-4-6-15-11-17(22)9-8-14(15)10-13/h4,6,8-12H,2-3H2,1H3.
What are the key properties of 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene?
2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene has a molecular weight of 342.34 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139854129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).