1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene

C16H11F3 — CID 59774107

IUPAC1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene
SMILESCc1ccccc1-c1ccc(C#CC(F)(F)F)cc1
InChIInChI=1S/C16H11F3/c1-12-4-2-3-5-15(12)14-8-6-13(7-9-14)10-11-16(17,18)19/h2-9H,1H3
InChIKeyVRGJIBOGPMYYGM-UHFFFAOYSA-N
MW260.26 g/mol
LogP4.58
Rot. Bonds1

About 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene

1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene (PubChem CID 59774107) has the molecular formula C16H11F3 and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene
PubChem CID59774107
Molecular FormulaC16H11F3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Name1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene
SMILESCc1ccccc1-c1ccc(C#CC(F)(F)F)cc1
InChIInChI=1S/C16H11F3/c1-12-4-2-3-5-15(12)14-8-6-13(7-9-14)10-11-16(17,18)19/h2-9H,1H3
InChIKeyVRGJIBOGPMYYGM-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 54.58
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

1-(3,3-dimethylbut-1-ynyl)-4-(2-methylphenyl)benzene
CID 58002893
1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene
CID 59774146
1-but-1-ynyl-4-(2-methylphenyl)benzene;1-methyl-2-[4-[3-methyl-3-(trifluoromethoxy)but-1-ynyl]phenyl]benzene
CID 159352691
trimethyl-[2-[4-(2-methylphenyl)phenyl]ethynyl]silane
CID 59774101
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
1-methyl-2-[2-[4-(2-methylphenyl)phenyl]phenyl]benzene
CID 58892394
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-phenylbenzene;sulfane;trifluoroborane
CID 175768148
phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
CID 56958797
ethane;1,3,5-tris(2-methylphenyl)benzene
CID 157145659
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene?
The IUPAC name of 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene (CID 59774107) is 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene.
What is the SMILES notation for 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene?
The canonical SMILES for 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene is Cc1ccccc1-c1ccc(C#CC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene?
The InChIKey is VRGJIBOGPMYYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3/c1-12-4-2-3-5-15(12)14-8-6-13(7-9-14)10-11-16(17,18)19/h2-9H,1H3.
What are the key properties of 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene?
1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene has a molecular weight of 260.26 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]benzene is sourced from PubChem (CID 59774107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).