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

C10H15FO — CID 178026771

IUPAC4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=C(C(C)C)CCC(F)=C1
InChIInChI=1S/C10H15FO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h6-7H,4-5H2,1-3H3
InChIKeyLBZBGBZILMPRBH-UHFFFAOYSA-N
MW170.23 g/mol
LogP3.19
Rot. Bonds2

About 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene

4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 178026771) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID178026771
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=C(C(C)C)CCC(F)=C1
InChIInChI=1S/C10H15FO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h6-7H,4-5H2,1-3H3
InChIKeyLBZBGBZILMPRBH-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene (CID 178026771) is 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene is COC1=C(C(C)C)CCC(F)=C1.
What is the InChIKey of 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is LBZBGBZILMPRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-7(2)9-5-4-8(11)6-10(9)12-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene?
4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 170.23 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 178026771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).