3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene

C12H19FO — CID 166967552

IUPAC3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene
SMILESCOCCC1=CC(C(C)(C)F)=CCC1
InChIInChI=1S/C12H19FO/c1-12(2,13)11-6-4-5-10(9-11)7-8-14-3/h6,9H,4-5,7-8H2,1-3H3
InChIKeyQUHSJMINIDAMRF-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.42
Rot. Bonds4

About 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene

3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene (PubChem CID 166967552) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene
PubChem CID166967552
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene
SMILESCOCCC1=CC(C(C)(C)F)=CCC1
InChIInChI=1S/C12H19FO/c1-12(2,13)11-6-4-5-10(9-11)7-8-14-3/h6,9H,4-5,7-8H2,1-3H3
InChIKeyQUHSJMINIDAMRF-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-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 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene (CID 166967552) is 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene is COCCC1=CC(C(C)(C)F)=CCC1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene?
The InChIKey is QUHSJMINIDAMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-12(2,13)11-6-4-5-10(9-11)7-8-14-3/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene?
3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene has a molecular weight of 198.28 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-1-(2-methoxyethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 166967552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).