1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene

C11H8F4 — CID 91031611

IUPAC1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene
SMILESCCC#Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H8F4/c1-2-3-5-8-6-4-7-9(10(8)12)11(13,14)15/h4,6-7H,2H2,1H3
InChIKeyPECUCVUTSQFIAL-UHFFFAOYSA-N
MW216.18 g/mol
LogP3.61
Rot. Bonds

About 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene

1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene (PubChem CID 91031611) has the molecular formula C11H8F4 and a molecular weight of 216.18 g/mol. Its IUPAC name is 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene
PubChem CID91031611
Molecular FormulaC11H8F4
Molecular Weight216.18 g/mol
Exact Mass216.06
IUPAC Name1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene
SMILESCCC#Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H8F4/c1-2-3-5-8-6-4-7-9(10(8)12)11(13,14)15/h4,6-7H,2H2,1H3
InChIKeyPECUCVUTSQFIAL-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 53.61
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-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene (CID 91031611) is 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene is CCC#Cc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene?
The InChIKey is PECUCVUTSQFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4/c1-2-3-5-8-6-4-7-9(10(8)12)11(13,14)15/h4,6-7H,2H2,1H3.
What are the key properties of 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene?
1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene has a molecular weight of 216.18 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 91031611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).