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

C10H15FO — CID 130224384

IUPAC2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=C(F)C=C(C(C)C)CC1
InChIInChI=1S/C10H15FO/c1-7(2)8-4-5-10(12-3)9(11)6-8/h6-7H,4-5H2,1-3H3
InChIKeyXPUMYVFJACAXNJ-UHFFFAOYSA-N
MW170.23 g/mol
LogP3.19
Rot. Bonds2

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

2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene (PubChem CID 130224384) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene
PubChem CID130224384
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=C(F)C=C(C(C)C)CC1
InChIInChI=1S/C10H15FO/c1-7(2)8-4-5-10(12-3)9(11)6-8/h6-7H,4-5H2,1-3H3
InChIKeyXPUMYVFJACAXNJ-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

Analyze 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene (CID 130224384) is 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene is COC1=C(F)C=C(C(C)C)CC1.
What is the InChIKey of 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is XPUMYVFJACAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-7(2)8-4-5-10(12-3)9(11)6-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene?
2-fluoro-1-methoxy-4-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 2-fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 130224384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).