1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene

C12H9F3 — CID 166522965

IUPAC1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
SMILESC=CCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3/c1-2-3-4-6-10-7-5-8-11(9-10)12(13,14)15/h2,5,7-9H,1,3H2
InChIKeyQOQPIUZHUYBLPL-UHFFFAOYSA-N
MW210.20 g/mol
LogP3.63
Rot. Bonds1

About 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene

1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene (PubChem CID 166522965) has the molecular formula C12H9F3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
PubChem CID166522965
Molecular FormulaC12H9F3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
SMILESC=CCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3/c1-2-3-4-6-10-7-5-8-11(9-10)12(13,14)15/h2,5,7-9H,1,3H2
InChIKeyQOQPIUZHUYBLPL-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene
CID 11601148
1,2-dimethyl-1-pent-4-enyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109497774
1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine
CID 106225701
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene (CID 166522965) is 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene is C=CCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene?
The InChIKey is QOQPIUZHUYBLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3/c1-2-3-4-6-10-7-5-8-11(9-10)12(13,14)15/h2,5,7-9H,1,3H2.
What are the key properties of 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene?
1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene has a molecular weight of 210.20 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 166522965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).