2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene

C11H18FIO — CID 163529704

IUPAC2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene
SMILESCOC1=CC(C(C)C)C(C)C(F)I=C1
InChIInChI=1S/C11H18FIO/c1-7(2)10-5-9(14-4)6-13-11(12)8(10)3/h5-8,10-11H,1-4H3
InChIKeyDRWFXIKNTODGCU-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.51
Rot. Bonds2

About 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene

2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene (PubChem CID 163529704) has the molecular formula C11H18FIO and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene.

Molecular Properties

Compound Name2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene
PubChem CID163529704
Molecular FormulaC11H18FIO
Molecular Weight312.17 g/mol
Exact Mass312.04
IUPAC Name2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene
SMILESCOC1=CC(C(C)C)C(C)C(F)I=C1
InChIInChI=1S/C11H18FIO/c1-7(2)10-5-9(14-4)6-13-11(12)8(10)3/h5-8,10-11H,1-4H3
InChIKeyDRWFXIKNTODGCU-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-Fluoroethoxy)-4,5-dimethylhept-2-ene
CID 123729444
ethane;(Z)-4-ethyl-2-methoxy-5-methylhex-2-ene
CID 143699674
(Z)-4-ethyl-2-methoxy-5-methylhex-2-ene
CID 143699675

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene?
The IUPAC name of 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene (CID 163529704) is 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene.
What is the SMILES notation for 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene?
The canonical SMILES for 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene is COC1=CC(C(C)C)C(C)C(F)I=C1.
What is the InChIKey of 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene?
The InChIKey is DRWFXIKNTODGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FIO/c1-7(2)10-5-9(14-4)6-13-11(12)8(10)3/h5-8,10-11H,1-4H3.
What are the key properties of 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene?
2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene has a molecular weight of 312.17 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methoxy-3-methyl-4-propan-2-yl-1λ3-iodacyclohepta-5,7-diene is sourced from PubChem (CID 163529704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).