2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene

C23H33F2IO — CID 139292389

IUPAC2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(C)(I)C=C(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C=C1
InChIInChI=1S/C23H33F2IO/c1-16-4-7-18(8-5-16)19-9-11-20(12-10-19)23(24,25)27-21-13-6-17(2)14-22(3,26)15-21/h6,13-16,18-20H,4-5,7-12H2,1-3H3
InChIKeyPJKKWRCUNPIMTL-UHFFFAOYSA-N
MW490.42 g/mol
LogP7.82
Rot. Bonds4

About 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene

2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 139292389) has the molecular formula C23H33F2IO and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene
PubChem CID139292389
Molecular FormulaC23H33F2IO
Molecular Weight490.42 g/mol
Exact Mass490.15
IUPAC Name2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(C)(I)C=C(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C=C1
InChIInChI=1S/C23H33F2IO/c1-16-4-7-18(8-5-16)19-9-11-20(12-10-19)23(24,25)27-21-13-6-17(2)14-22(3,26)15-21/h6,13-16,18-20H,4-5,7-12H2,1-3H3
InChIKeyPJKKWRCUNPIMTL-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 57.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene (CID 139292389) is 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene is CC1=CC(C)(I)C=C(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)C=C1.
What is the InChIKey of 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is PJKKWRCUNPIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2IO/c1-16-4-7-18(8-5-16)19-9-11-20(12-10-19)23(24,25)27-21-13-6-17(2)14-22(3,26)15-21/h6,13-16,18-20H,4-5,7-12H2,1-3H3.
What are the key properties of 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene?
2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 490.42 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-7-iodo-5,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 139292389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).