1-fluoro-3-methylcyclohexa-1,3-diene

C7H9F — CID 22096560

IUPAC1-fluoro-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC(F)=C1
InChIInChI=1S/C7H9F/c1-6-3-2-4-7(8)5-6/h3,5H,2,4H2,1H3
InChIKeyXTWMKTZQERCWBT-UHFFFAOYSA-N
MW112.15 g/mol
LogP2.58
Rot. Bonds

About 1-fluoro-3-methylcyclohexa-1,3-diene

1-fluoro-3-methylcyclohexa-1,3-diene (PubChem CID 22096560) has the molecular formula C7H9F and a molecular weight of 112.15 g/mol. Its IUPAC name is 1-fluoro-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-methylcyclohexa-1,3-diene
PubChem CID22096560
Molecular FormulaC7H9F
Molecular Weight112.15 g/mol
Exact Mass112.07
IUPAC Name1-fluoro-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC(F)=C1
InChIInChI=1S/C7H9F/c1-6-3-2-4-7(8)5-6/h3,5H,2,4H2,1H3
InChIKeyXTWMKTZQERCWBT-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-methylcyclohexa-1,3-diene (CID 22096560) is 1-fluoro-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-methylcyclohexa-1,3-diene is CC1=CCCC(F)=C1.
What is the InChIKey of 1-fluoro-3-methylcyclohexa-1,3-diene?
The InChIKey is XTWMKTZQERCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F/c1-6-3-2-4-7(8)5-6/h3,5H,2,4H2,1H3.
What are the key properties of 1-fluoro-3-methylcyclohexa-1,3-diene?
1-fluoro-3-methylcyclohexa-1,3-diene has a molecular weight of 112.15 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 22096560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).