(5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene

C8H11F — CID 70326586

IUPAC(5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(F)C[C@@H]1C
InChIInChI=1S/C8H11F/c1-6-3-4-8(9)5-7(6)2/h3-4,7H,5H2,1-2H3/t7-/m0/s1
InChIKeyWQKIUTPFKJSLFH-ZETCQYMHSA-N
MW126.17 g/mol
LogP2.83
Rot. Bonds

About (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene

(5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene (PubChem CID 70326586) has the molecular formula C8H11F and a molecular weight of 126.17 g/mol. Its IUPAC name is (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
PubChem CID70326586
Molecular FormulaC8H11F
Molecular Weight126.17 g/mol
Exact Mass126.08
IUPAC Name(5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(F)C[C@@H]1C
InChIInChI=1S/C8H11F/c1-6-3-4-8(9)5-7(6)2/h3-4,7H,5H2,1-2H3/t7-/m0/s1
InChIKeyWQKIUTPFKJSLFH-ZETCQYMHSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.17
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,5,8-p-Menthatriene
CID 527424
o-Mentha-1(7),5,8-triene
CID 71403442
1,2,4,5-Tetramethylcyclopenta-1,3-diene
CID 2734047
Dihydromesitylen
CID 12751002
1,5-Dimethylcyclohexa-1,3-diene
CID 15336281
1,5-Dimethyl-3-methylene-1-cyclohexene
CID 20470160
5-Ethyl-1,3-cyclohexadiene
CID 556331
2-Methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641387
1-Methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641388
(4R,6S)-6-fluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 134850854
(4R,6R)-6-fluoro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 134850967
1-Fluoro-4-methyl-3,6-dimethylidenecyclohexa-1,4-diene
CID 134898023

Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene (CID 70326586) is (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene is CC1=CC=C(F)C[C@@H]1C.
What is the InChIKey of (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
The InChIKey is WQKIUTPFKJSLFH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11F/c1-6-3-4-8(9)5-7(6)2/h3-4,7H,5H2,1-2H3/t7-/m0/s1.
What are the key properties of (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene?
(5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene has a molecular weight of 126.17 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-fluoro-4,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70326586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).