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

C13H21FO — CID 144899589

IUPAC4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCCCCOC1=CC(F)=C(C(C)C)CC1
InChIInChI=1S/C13H21FO/c1-4-5-8-15-11-6-7-12(10(2)3)13(14)9-11/h9-10H,4-8H2,1-3H3
InChIKeyPAWOLYLPKARNME-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.36
Rot. Bonds5

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

4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 144899589) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID144899589
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCCCCOC1=CC(F)=C(C(C)C)CC1
InChIInChI=1S/C13H21FO/c1-4-5-8-15-11-6-7-12(10(2)3)13(14)9-11/h9-10H,4-8H2,1-3H3
InChIKeyPAWOLYLPKARNME-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene (CID 144899589) is 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene is CCCCOC1=CC(F)=C(C(C)C)CC1.
What is the InChIKey of 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is PAWOLYLPKARNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-4-5-8-15-11-6-7-12(10(2)3)13(14)9-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 144899589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).