1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene

C21H21F — CID 21359620

IUPAC1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C#Cc2ccc(C3CC3C)cc2F)cc1C
InChIInChI=1S/C21H21F/c1-13-9-15(3)18(10-14(13)2)7-5-17-6-8-19(12-21(17)22)20-11-16(20)4/h6,8-10,12,16,20H,11H2,1-4H3
InChIKeyFJNZKLSUMXSRAY-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.27
Rot. Bonds1

About 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene

1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene (PubChem CID 21359620) has the molecular formula C21H21F and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene
PubChem CID21359620
Molecular FormulaC21H21F
Molecular Weight292.40 g/mol
Exact Mass292.16
IUPAC Name1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C#Cc2ccc(C3CC3C)cc2F)cc1C
InChIInChI=1S/C21H21F/c1-13-9-15(3)18(10-14(13)2)7-5-17-6-8-19(12-21(17)22)20-11-16(20)4/h6,8-10,12,16,20H,11H2,1-4H3
InChIKeyFJNZKLSUMXSRAY-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene?
The IUPAC name of 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene (CID 21359620) is 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene?
The canonical SMILES for 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene is Cc1cc(C)c(C#Cc2ccc(C3CC3C)cc2F)cc1C.
What is the InChIKey of 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene?
The InChIKey is FJNZKLSUMXSRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F/c1-13-9-15(3)18(10-14(13)2)7-5-17-6-8-19(12-21(17)22)20-11-16(20)4/h6,8-10,12,16,20H,11H2,1-4H3.
What are the key properties of 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene?
1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene has a molecular weight of 292.40 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene is sourced from PubChem (CID 21359620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).