1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene

C11H17FO — CID 130224961

IUPAC1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene
SMILESCC1=C(F)CCC(OCC(C)C)=C1
InChIInChI=1S/C11H17FO/c1-8(2)7-13-10-4-5-11(12)9(3)6-10/h6,8H,4-5,7H2,1-3H3
InChIKeySXLUNINNMJZBJB-UHFFFAOYSA-N
MW184.25 g/mol
LogP3.58
Rot. Bonds3

About 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene

1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene (PubChem CID 130224961) has the molecular formula C11H17FO and a molecular weight of 184.25 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene
PubChem CID130224961
Molecular FormulaC11H17FO
Molecular Weight184.25 g/mol
Exact Mass184.13
IUPAC Name1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene
SMILESCC1=C(F)CCC(OCC(C)C)=C1
InChIInChI=1S/C11H17FO/c1-8(2)7-13-10-4-5-11(12)9(3)6-10/h6,8H,4-5,7H2,1-3H3
InChIKeySXLUNINNMJZBJB-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-fluoro-2-methyl-4-(2-methylpropoxy)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 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene (CID 130224961) is 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene is CC1=C(F)CCC(OCC(C)C)=C1.
What is the InChIKey of 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene?
The InChIKey is SXLUNINNMJZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO/c1-8(2)7-13-10-4-5-11(12)9(3)6-10/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene?
1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene has a molecular weight of 184.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-(2-methylpropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 130224961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).