(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene

C7H8ClF — CID 89066187

IUPAC(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
SMILESC[C@@H]1C=CC(F)=C(Cl)C1
InChIInChI=1S/C7H8ClF/c1-5-2-3-7(9)6(8)4-5/h2-3,5H,4H2,1H3/t5-/m1/s1
InChIKeyNGMFKOHZAKQHCF-RXMQYKEDSA-N
MW146.59 g/mol
LogP3.00
Rot. Bonds

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

(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene (PubChem CID 89066187) has the molecular formula C7H8ClF and a molecular weight of 146.59 g/mol. Its IUPAC name is (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
PubChem CID89066187
Molecular FormulaC7H8ClF
Molecular Weight146.59 g/mol
Exact Mass146.03
IUPAC Name(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene
SMILESC[C@@H]1C=CC(F)=C(Cl)C1
InChIInChI=1S/C7H8ClF/c1-5-2-3-7(9)6(8)4-5/h2-3,5H,4H2,1H3/t5-/m1/s1
InChIKeyNGMFKOHZAKQHCF-RXMQYKEDSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.59
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-Fluoro-5-chlorostyrene
CID 129714451
2-Chloroxylene
CID 20259201
p-Dichlortoluen
CID 66643291
1,5-Dichloro-5,6-dimethylcyclohexa-1,3-diene
CID 67785401
1-Chloro-5-fluoro-2-methylcyclohexa-1,3-diene
CID 17994374
1-Chloro-3-fluoro-2-methylcyclohexa-1,3-diene
CID 19097573
2-Fluoro-5-methylcyclohexa-1,3-diene
CID 19099066
2-Fluoro-6-methylcyclohexa-1,3-diene
CID 19795139
1-Chloro-2-fluorocyclohexa-1,3-diene
CID 20321633
5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
1-Fluoro-5-methylcyclohexa-1,3-diene
CID 21570892
1-Chloro-5-fluorocyclohexa-1,3-diene
CID 22618260

Frequently Asked Questions

What is the IUPAC name of (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene (CID 89066187) is (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene is C[C@@H]1C=CC(F)=C(Cl)C1.
What is the InChIKey of (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is NGMFKOHZAKQHCF-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H8ClF/c1-5-2-3-7(9)6(8)4-5/h2-3,5H,4H2,1H3/t5-/m1/s1.
What are the key properties of (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene?
(5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 146.59 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-chloro-2-fluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89066187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).