2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene

C18H17F — CID 123846615

IUPAC2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C18H17F/c1-3-4-15-7-9-16(10-8-15)11-12-17-6-5-14(2)18(19)13-17/h5-10,13H,3-4H2,1-2H3
InChIKeyYRFHXAARMBDSSP-UHFFFAOYSA-N
MW252.33 g/mol
LogP4.49
Rot. Bonds2

About 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene

2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 123846615) has the molecular formula C18H17F and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID123846615
Molecular FormulaC18H17F
Molecular Weight252.33 g/mol
Exact Mass252.13
IUPAC Name2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C18H17F/c1-3-4-15-7-9-16(10-8-15)11-12-17-6-5-14(2)18(19)13-17/h5-10,13H,3-4H2,1-2H3
InChIKeyYRFHXAARMBDSSP-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.49
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-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene (CID 123846615) is 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is YRFHXAARMBDSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F/c1-3-4-15-7-9-16(10-8-15)11-12-17-6-5-14(2)18(19)13-17/h5-10,13H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene?
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 252.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 123846615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).