1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene

C12H11F — CID 21261143

IUPAC1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene
SMILESCC1=CCC=C1c1ccc(F)cc1
InChIInChI=1S/C12H11F/c1-9-3-2-4-12(9)10-5-7-11(13)8-6-10/h3-8H,2H2,1H3
InChIKeyOZKVMBDREAMOFZ-UHFFFAOYSA-N
MW174.22 g/mol
LogP3.56
Rot. Bonds1

About 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene

1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 21261143) has the molecular formula C12H11F and a molecular weight of 174.22 g/mol. Its IUPAC name is 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID21261143
Molecular FormulaC12H11F
Molecular Weight174.22 g/mol
Exact Mass174.08
IUPAC Name1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene
SMILESCC1=CCC=C1c1ccc(F)cc1
InChIInChI=1S/C12H11F/c1-9-3-2-4-12(9)10-5-7-11(13)8-6-10/h3-8H,2H2,1H3
InChIKeyOZKVMBDREAMOFZ-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene (CID 21261143) is 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene is CC1=CCC=C1c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is OZKVMBDREAMOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F/c1-9-3-2-4-12(9)10-5-7-11(13)8-6-10/h3-8H,2H2,1H3.
What are the key properties of 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene?
1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 174.22 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(5-methylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 21261143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).