1-(2-fluorobut-3-en-2-yl)-3-methylbenzene

C11H13F — CID 138579646

IUPAC1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
SMILESC=CC(C)(F)c1cccc(C)c1
InChIInChI=1S/C11H13F/c1-4-11(3,12)10-7-5-6-9(2)8-10/h4-8H,1H2,2-3H3
InChIKeyZTSWAQXFGYLDKW-UHFFFAOYSA-N
MW164.22 g/mol
LogP3.37
Rot. Bonds2

About 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene

1-(2-fluorobut-3-en-2-yl)-3-methylbenzene (PubChem CID 138579646) has the molecular formula C11H13F and a molecular weight of 164.22 g/mol. Its IUPAC name is 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
PubChem CID138579646
Molecular FormulaC11H13F
Molecular Weight164.22 g/mol
Exact Mass164.10
IUPAC Name1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
SMILESC=CC(C)(F)c1cccc(C)c1
InChIInChI=1S/C11H13F/c1-4-11(3,12)10-7-5-6-9(2)8-10/h4-8H,1H2,2-3H3
InChIKeyZTSWAQXFGYLDKW-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene 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-(1,1-dichloroprop-2-enyl)-3-methylbenzene
CID 582368
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
2-methyl-2-(3-methylphenyl)but-3-enoic acid
CID 135375632
1,1-difluoro-2-methyl-1-(3-methylphenyl)propan-2-amine
CID 105452057
1-methyl-3-[1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoropropyl)phenyl]ethyl]benzene
CID 158300208
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 143856845
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine
CID 142912159
3-fluoro-N-methyl-3-(3-methylphenyl)butan-1-amine
CID 105449357
1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene
CID 57003007
1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
CID 137435813

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene?
The IUPAC name of 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene (CID 138579646) is 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene?
The canonical SMILES for 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene is C=CC(C)(F)c1cccc(C)c1.
What is the InChIKey of 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene?
The InChIKey is ZTSWAQXFGYLDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F/c1-4-11(3,12)10-7-5-6-9(2)8-10/h4-8H,1H2,2-3H3.
What are the key properties of 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene?
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene has a molecular weight of 164.22 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobut-3-en-2-yl)-3-methylbenzene is sourced from PubChem (CID 138579646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).