5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene

C11H16ClFO — CID 167108426

IUPAC5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1C(F)=C(C(C)C)C=CC1(C)Cl
InChIInChI=1S/C11H16ClFO/c1-7(2)8-5-6-11(3,12)10(14-4)9(8)13/h5-7,10H,1-4H3
InChIKeyDXWNZSBIFDNXED-UHFFFAOYSA-N
MW218.70 g/mol
LogP3.45
Rot. Bonds2

About 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene

5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 167108426) has the molecular formula C11H16ClFO and a molecular weight of 218.70 g/mol. Its IUPAC name is 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID167108426
Molecular FormulaC11H16ClFO
Molecular Weight218.70 g/mol
Exact Mass218.09
IUPAC Name5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1C(F)=C(C(C)C)C=CC1(C)Cl
InChIInChI=1S/C11H16ClFO/c1-7(2)8-5-6-11(3,12)10(14-4)9(8)13/h5-7,10H,1-4H3
InChIKeyDXWNZSBIFDNXED-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene (CID 167108426) is 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene is COC1C(F)=C(C(C)C)C=CC1(C)Cl.
What is the InChIKey of 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is DXWNZSBIFDNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFO/c1-7(2)8-5-6-11(3,12)10(14-4)9(8)13/h5-7,10H,1-4H3.
What are the key properties of 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene?
5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 218.70 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-fluoro-6-methoxy-5-methyl-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 167108426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).