(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene

C9H13FO2 — CID 169657004

IUPAC(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene
SMILESCC1=CC[C@@H](C(=C1F)OC)OC
InChIInChI=1S/C9H13FO2/c1-6-4-5-7(11-2)9(12-3)8(6)10/h4,7H,5H2,1-3H3/t7-/m0/s1
InChIKeyFYPARGIGTHDZIA-ZETCQYMHSA-N
MW172.20 g/mol
LogP1.00
Rot. Bonds2

About (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene

(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene (PubChem CID 169657004) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene
PubChem CID169657004
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene
SMILESCC1=CC[C@@H](C(=C1F)OC)OC
InChIInChI=1S/C9H13FO2/c1-6-4-5-7(11-2)9(12-3)8(6)10/h4,7H,5H2,1-3H3/t7-/m0/s1
InChIKeyFYPARGIGTHDZIA-ZETCQYMHSA-N
XLogP1.00
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity231

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene?
The IUPAC name of (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene (CID 169657004) is (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene?
The canonical SMILES for (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene is CC1=CC[C@@H](C(=C1F)OC)OC.
What is the InChIKey of (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene?
The InChIKey is FYPARGIGTHDZIA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13FO2/c1-6-4-5-7(11-2)9(12-3)8(6)10/h4,7H,5H2,1-3H3/t7-/m0/s1.
What are the key properties of (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene?
(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene has a molecular weight of 172.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 169657004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).