5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene

C10H15FO — CID 89420002

IUPAC5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene
SMILESCC(C)OCC1=CCC(F)C=C1
InChIInChI=1S/C10H15FO/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-5,8,10H,6-7H2,1-2H3
InChIKeyAPWYXTSXBXRWGW-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.64
Rot. Bonds3

About 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene

5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene (PubChem CID 89420002) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene
PubChem CID89420002
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene
SMILESCC(C)OCC1=CCC(F)C=C1
InChIInChI=1S/C10H15FO/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-5,8,10H,6-7H2,1-2H3
InChIKeyAPWYXTSXBXRWGW-UHFFFAOYSA-N
XLogP2.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene (CID 89420002) is 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene is CC(C)OCC1=CCC(F)C=C1.
What is the InChIKey of 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene?
The InChIKey is APWYXTSXBXRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-5,8,10H,6-7H2,1-2H3.
What are the key properties of 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene?
5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene has a molecular weight of 170.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89420002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).