1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene

C13H13F — CID 163813162

IUPAC1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene
SMILESCC1=CC(c2ccccc2)CC(F)=C1
InChIInChI=1S/C13H13F/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3
InChIKeyNPAQZDWCLOBAMV-UHFFFAOYSA-N
MW188.25 g/mol
LogP3.97
Rot. Bonds1

About 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene

1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene (PubChem CID 163813162) has the molecular formula C13H13F and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene
PubChem CID163813162
Molecular FormulaC13H13F
Molecular Weight188.25 g/mol
Exact Mass188.10
IUPAC Name1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene
SMILESCC1=CC(c2ccccc2)CC(F)=C1
InChIInChI=1S/C13H13F/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3
InChIKeyNPAQZDWCLOBAMV-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene (CID 163813162) is 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene is CC1=CC(c2ccccc2)CC(F)=C1.
What is the InChIKey of 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene?
The InChIKey is NPAQZDWCLOBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3.
What are the key properties of 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene?
1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene has a molecular weight of 188.25 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 163813162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).