ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene

C14H17F3 — CID 143067746

IUPACethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
SMILESCC.CC(C)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3.C2H6/c1-9(2)3-4-10-5-7-11(8-6-10)12(13,14)15;1-2/h5-9H,1-2H3;1-2H3
InChIKeyUEKGFFGCICNUJG-UHFFFAOYSA-N
MW242.28 g/mol
LogP4.74
Rot. Bonds

About ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene

ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene (PubChem CID 143067746) has the molecular formula C14H17F3 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Nameethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
PubChem CID143067746
Molecular FormulaC14H17F3
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Nameethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
SMILESCC.CC(C)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3.C2H6/c1-9(2)3-4-10-5-7-11(8-6-10)12(13,14)15;1-2/h5-9H,1-2H3;1-2H3
InChIKeyUEKGFFGCICNUJG-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 54.74
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 ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene?
The IUPAC name of ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene (CID 143067746) is ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene is CC.CC(C)C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene?
The InChIKey is UEKGFFGCICNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3.C2H6/c1-9(2)3-4-10-5-7-11(8-6-10)12(13,14)15;1-2/h5-9H,1-2H3;1-2H3.
What are the key properties of ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene?
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene has a molecular weight of 242.28 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143067746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).