1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene

C12H15FO2 — CID 71465696

IUPAC1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene
SMILESCOC(C/C=C/c1cccc(F)c1)OC
InChIInChI=1S/C12H15FO2/c1-14-12(15-2)8-4-6-10-5-3-7-11(13)9-10/h3-7,9,12H,8H2,1-2H3/b6-4+
InChIKeyOZCWRNSUJOGVEU-GQCTYLIASA-N
MW210.25 g/mol
LogP2.85
Rot. Bonds5

About 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene

1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene (PubChem CID 71465696) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene
PubChem CID71465696
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene
SMILESCOC(C/C=C/c1cccc(F)c1)OC
InChIInChI=1S/C12H15FO2/c1-14-12(15-2)8-4-6-10-5-3-7-11(13)9-10/h3-7,9,12H,8H2,1-2H3/b6-4+
InChIKeyOZCWRNSUJOGVEU-GQCTYLIASA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene 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

5-(3-fluorophenyl)-N-methylpent-4-en-2-amine
CID 70124830
1-fluoro-3-[3-(3-fluorophenyl)prop-1-enyl]benzene
CID 174834493
1-fluoro-3-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 89327803
1-fluoro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
CID 117268014
1-fluoro-3-[(E)-3-iodobut-1-enyl]benzene
CID 142022968
1-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]benzene
CID 11148621
(E)-3-(3-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 122385228
5-[(E)-2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 44563802
5-[2-(3-fluorophenyl)ethenyl]benzene-1,3-diol
CID 75071270
[3-(4-methylpent-1-enyl)phenyl]boronic acid
CID 154064958
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
2-[(3-fluorophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422053

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene?
The IUPAC name of 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene (CID 71465696) is 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene.
What is the SMILES notation for 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene?
The canonical SMILES for 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene is COC(C/C=C/c1cccc(F)c1)OC.
What is the InChIKey of 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene?
The InChIKey is OZCWRNSUJOGVEU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H15FO2/c1-14-12(15-2)8-4-6-10-5-3-7-11(13)9-10/h3-7,9,12H,8H2,1-2H3/b6-4+.
What are the key properties of 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene?
1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene has a molecular weight of 210.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-dimethoxybut-1-enyl]-3-fluorobenzene is sourced from PubChem (CID 71465696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).