(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene

C8H11F — CID 70325778

IUPAC(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=C(F)C[C@H](C)C=C1
InChIInChI=1S/C8H11F/c1-6-3-4-7(2)8(9)5-6/h3-4,6H,5H2,1-2H3/t6-/m1/s1
InChIKeyCHKBYOTYLXKLCN-ZCFIWIBFSA-N
MW126.17 g/mol
LogP2.83
Rot. Bonds

About (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene

(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 70325778) has the molecular formula C8H11F and a molecular weight of 126.17 g/mol. Its IUPAC name is (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene
PubChem CID70325778
Molecular FormulaC8H11F
Molecular Weight126.17 g/mol
Exact Mass126.08
IUPAC Name(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=C(F)C[C@H](C)C=C1
InChIInChI=1S/C8H11F/c1-6-3-4-7(2)8(9)5-6/h3-4,6H,5H2,1-2H3/t6-/m1/s1
InChIKeyCHKBYOTYLXKLCN-ZCFIWIBFSA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene (CID 70325778) is (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene is CC1=C(F)C[C@H](C)C=C1.
What is the InChIKey of (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is CHKBYOTYLXKLCN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11F/c1-6-3-4-7(2)8(9)5-6/h3-4,6H,5H2,1-2H3/t6-/m1/s1.
What are the key properties of (5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene?
(5S)-1-fluoro-2,5-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-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70325778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).