1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene

C13H11F3 — CID 166547532

IUPAC1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene
SMILESCc1cccc(C#CC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H11F3/c1-10-3-2-4-11(9-10)5-6-12(7-8-12)13(14,15)16/h2-4,9H,7-8H2,1H3
InChIKeyVIUIGEFAKGEVNB-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.69
Rot. Bonds

About 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene

1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene (PubChem CID 166547532) has the molecular formula C13H11F3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene
PubChem CID166547532
Molecular FormulaC13H11F3
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene
SMILESCc1cccc(C#CC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H11F3/c1-10-3-2-4-11(9-10)5-6-12(7-8-12)13(14,15)16/h2-4,9H,7-8H2,1H3
InChIKeyVIUIGEFAKGEVNB-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.69
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-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene?
The IUPAC name of 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene (CID 166547532) is 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene is Cc1cccc(C#CC2(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene?
The InChIKey is VIUIGEFAKGEVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3/c1-10-3-2-4-11(9-10)5-6-12(7-8-12)13(14,15)16/h2-4,9H,7-8H2,1H3.
What are the key properties of 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene?
1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene has a molecular weight of 224.22 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]benzene is sourced from PubChem (CID 166547532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).