1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene

C10H15FO — CID 67557004

IUPAC1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=CC(C(C)C)CC(F)=C1
InChIInChI=1S/C10H15FO/c1-7(2)8-4-9(11)6-10(5-8)12-3/h5-8H,4H2,1-3H3
InChIKeyWBMIMBQZXLNNBD-UHFFFAOYSA-N
MW170.23 g/mol
LogP3.05
Rot. Bonds2

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

1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 67557004) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID67557004
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=CC(C(C)C)CC(F)=C1
InChIInChI=1S/C10H15FO/c1-7(2)8-4-9(11)6-10(5-8)12-3/h5-8H,4H2,1-3H3
InChIKeyWBMIMBQZXLNNBD-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene (CID 67557004) is 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene is COC1=CC(C(C)C)CC(F)=C1.
What is the InChIKey of 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is WBMIMBQZXLNNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-7(2)8-4-9(11)6-10(5-8)12-3/h5-8H,4H2,1-3H3.
What are the key properties of 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene?
1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 170.23 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 67557004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).