2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene

C21H20F2 — CID 21359850

IUPAC2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene
SMILESCc1cc(F)c(C#Cc2c(C)cc(C3CC3C)cc2C)c(F)c1
InChIInChI=1S/C21H20F2/c1-12-7-20(22)18(21(23)8-12)6-5-17-13(2)9-16(10-14(17)3)19-11-15(19)4/h7-10,15,19H,11H2,1-4H3
InChIKeyZWOUVNUQZIKZMQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP5.41
Rot. Bonds1

About 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene

2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene (PubChem CID 21359850) has the molecular formula C21H20F2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene.

Molecular Properties

Compound Name2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene
PubChem CID21359850
Molecular FormulaC21H20F2
Molecular Weight310.39 g/mol
Exact Mass310.15
IUPAC Name2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene
SMILESCc1cc(F)c(C#Cc2c(C)cc(C3CC3C)cc2C)c(F)c1
InChIInChI=1S/C21H20F2/c1-12-7-20(22)18(21(23)8-12)6-5-17-13(2)9-16(10-14(17)3)19-11-15(19)4/h7-10,15,19H,11H2,1-4H3
InChIKeyZWOUVNUQZIKZMQ-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3,5-trimethylbenzene
CID 21359856
1,3-difluoro-2-methyl-5-[2-[2-methyl-4-(2-methylcyclopropyl)phenyl]ethynyl]benzene;1,3-difluoro-2-methyl-5-[2-[3-methyl-4-(2-methylcyclopropyl)phenyl]ethynyl]benzene;1,3-difluoro-5-methyl-2-[2-[2-methyl-4-(2-methylcyclopropyl)phenyl]ethynyl]benzene;1,3-difluoro-5-methyl-2-[2-[3-methyl-4-(2-methylcyclopropyl)phenyl]ethynyl]benzene;1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-(2-methylcyclopropyl)benzene;2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene;2-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene;5-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-(2-methylcyclopropyl)benzene;2-[2-[3,5-dimethyl-4-(2-methylcyclopropyl)phenyl]ethynyl]-1,3-difluoro-5-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-(2-methylcyclopropyl)benzene;5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-(2-methylcyclopropyl)benzene
CID 158588497
1-[2-[2-fluoro-4-(2-methylcyclopropyl)phenyl]ethynyl]-2,4,5-trimethylbenzene
CID 21359620
2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
CID 21359869
2-ethynyl-1-fluoro-3,5-dimethylbenzene
CID 106882406
1,2-difluoro-4-methyl-5-(2-methylcyclopropyl)benzene
CID 123984673
1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
CID 21359701
3-(2-fluoro-4,6-dimethylphenyl)-N-methylprop-2-yn-1-amine
CID 106882145
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 20683357
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
(1E,3Z)-1-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-4-methylcycloocta-1,3-dien-6-yne
CID 143179618
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene?
The IUPAC name of 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene (CID 21359850) is 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene.
What is the SMILES notation for 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene?
The canonical SMILES for 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene is Cc1cc(F)c(C#Cc2c(C)cc(C3CC3C)cc2C)c(F)c1.
What is the InChIKey of 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene?
The InChIKey is ZWOUVNUQZIKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2/c1-12-7-20(22)18(21(23)8-12)6-5-17-13(2)9-16(10-14(17)3)19-11-15(19)4/h7-10,15,19H,11H2,1-4H3.
What are the key properties of 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene?
2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene has a molecular weight of 310.39 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene is sourced from PubChem (CID 21359850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).