1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene

C12H13F — CID 86259242

IUPAC1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene
SMILESC=CC(C)C(=C)c1ccc(F)cc1
InChIInChI=1S/C12H13F/c1-4-9(2)10(3)11-5-7-12(13)8-6-11/h4-9H,1,3H2,2H3
InChIKeyBGDQWXDIVBTGTR-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.66
Rot. Bonds3

About 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene

1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene (PubChem CID 86259242) has the molecular formula C12H13F and a molecular weight of 176.23 g/mol. Its IUPAC name is 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene
PubChem CID86259242
Molecular FormulaC12H13F
Molecular Weight176.23 g/mol
Exact Mass176.10
IUPAC Name1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene
SMILESC=CC(C)C(=C)c1ccc(F)cc1
InChIInChI=1S/C12H13F/c1-4-9(2)10(3)11-5-7-12(13)8-6-11/h4-9H,1,3H2,2H3
InChIKeyBGDQWXDIVBTGTR-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-methylbut-3-en-1-one
CID 10954084
1-buta-1,3-dien-2-yl-4-fluorobenzene
CID 45090452
(3R)-4-(4-fluorophenyl)-3-(methylamino)pent-4-en-2-one
CID 139541847
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
1-[4-(4-fluorophenyl)phenyl]ethenol
CID 143634078
(2R)-4,4-bis(4-fluorophenyl)but-3-en-2-ol
CID 139263654
3-(4-fluorophenyl)-2-hydroperoxybut-3-en-1-ol
CID 11084810
1-(4-fluorophenyl)ethenylsilane
CID 175020263
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
1-(4-fluorophenyl)-N,N-dimethylethenamine
CID 54285953
ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
CID 121013432
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene?
The IUPAC name of 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene (CID 86259242) is 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene.
What is the SMILES notation for 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene?
The canonical SMILES for 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene is C=CC(C)C(=C)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene?
The InChIKey is BGDQWXDIVBTGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F/c1-4-9(2)10(3)11-5-7-12(13)8-6-11/h4-9H,1,3H2,2H3.
What are the key properties of 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene?
1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene has a molecular weight of 176.23 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene is sourced from PubChem (CID 86259242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).