2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene

C21H21F — CID 21359856

IUPAC2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C#Cc2ccc(C3CC3C)cc2F)c(C)c1
InChIInChI=1S/C21H21F/c1-13-9-14(2)19(15(3)10-13)8-7-17-5-6-18(12-21(17)22)20-11-16(20)4/h5-6,9-10,12,16,20H,11H2,1-4H3
InChIKeyNNKQVGKTKJWDFT-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.27
Rot. Bonds1

About 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene

2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene (PubChem CID 21359856) has the molecular formula C21H21F and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene
PubChem CID21359856
Molecular FormulaC21H21F
Molecular Weight292.40 g/mol
Exact Mass292.16
IUPAC Name2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C#Cc2ccc(C3CC3C)cc2F)c(C)c1
InChIInChI=1S/C21H21F/c1-13-9-14(2)19(15(3)10-13)8-7-17-5-6-18(12-21(17)22)20-11-16(20)4/h5-6,9-10,12,16,20H,11H2,1-4H3
InChIKeyNNKQVGKTKJWDFT-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 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene (CID 21359856) is 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C#Cc2ccc(C3CC3C)cc2F)c(C)c1.
What is the InChIKey of 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene?
The InChIKey is NNKQVGKTKJWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F/c1-13-9-14(2)19(15(3)10-13)8-7-17-5-6-18(12-21(17)22)20-11-16(20)4/h5-6,9-10,12,16,20H,11H2,1-4H3.
What are the key properties of 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene?
2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-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 2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 21359856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).