1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene

C11H6ClF3 — CID 141357269

IUPAC1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H6ClF3/c1-8(11(13,14)15)2-3-9-4-6-10(12)7-5-9/h4-7H,1H2
InChIKeyVWQHRRGKORSXFR-UHFFFAOYSA-N
MW230.62 g/mol
LogP3.81
Rot. Bonds

About 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene

1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene (PubChem CID 141357269) has the molecular formula C11H6ClF3 and a molecular weight of 230.62 g/mol. Its IUPAC name is 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
PubChem CID141357269
Molecular FormulaC11H6ClF3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Name1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H6ClF3/c1-8(11(13,14)15)2-3-9-4-6-10(12)7-5-9/h4-7H,1H2
InChIKeyVWQHRRGKORSXFR-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 53.81
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-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene (CID 141357269) is 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene is C=C(C#Cc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The InChIKey is VWQHRRGKORSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3/c1-8(11(13,14)15)2-3-9-4-6-10(12)7-5-9/h4-7H,1H2.
What are the key properties of 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene has a molecular weight of 230.62 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 141357269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).