1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene

C16H12F2 — CID 59774146

IUPAC1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1ccc(C#CC(F)F)cc1
InChIInChI=1S/C16H12F2/c1-12-4-2-3-5-15(12)14-9-6-13(7-10-14)8-11-16(17)18/h2-7,9-10,16H,1H3
InChIKeyKEZIFNGDOPDMAK-UHFFFAOYSA-N
MW242.27 g/mol
LogP4.28
Rot. Bonds1

About 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene

1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene (PubChem CID 59774146) has the molecular formula C16H12F2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene
PubChem CID59774146
Molecular FormulaC16H12F2
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1ccc(C#CC(F)F)cc1
InChIInChI=1S/C16H12F2/c1-12-4-2-3-5-15(12)14-9-6-13(7-10-14)8-11-16(17)18/h2-7,9-10,16H,1H3
InChIKeyKEZIFNGDOPDMAK-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 54.28
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-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene?
The IUPAC name of 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene (CID 59774146) is 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene.
What is the SMILES notation for 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene?
The canonical SMILES for 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene is Cc1ccccc1-c1ccc(C#CC(F)F)cc1.
What is the InChIKey of 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene?
The InChIKey is KEZIFNGDOPDMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2/c1-12-4-2-3-5-15(12)14-9-6-13(7-10-14)8-11-16(17)18/h2-7,9-10,16H,1H3.
What are the key properties of 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene?
1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene has a molecular weight of 242.27 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene is sourced from PubChem (CID 59774146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).