2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene

C16H25F2IO — CID 154481307

IUPAC2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene
SMILESCCCCCCCCCCOC1=C(F)C(F)(I)CC=C1
InChIInChI=1S/C16H25F2IO/c1-2-3-4-5-6-7-8-9-13-20-14-11-10-12-16(18,19)15(14)17/h10-11H,2-9,12-13H2,1H3
InChIKeyROZZVSWBNKJTKP-UHFFFAOYSA-N
MW398.28 g/mol
LogP6.39
Rot. Bonds10

About 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene

2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene (PubChem CID 154481307) has the molecular formula C16H25F2IO and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene
PubChem CID154481307
Molecular FormulaC16H25F2IO
Molecular Weight398.28 g/mol
Exact Mass398.09
IUPAC Name2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene
SMILESCCCCCCCCCCOC1=C(F)C(F)(I)CC=C1
InChIInChI=1S/C16H25F2IO/c1-2-3-4-5-6-7-8-9-13-20-14-11-10-12-16(18,19)15(14)17/h10-11H,2-9,12-13H2,1H3
InChIKeyROZZVSWBNKJTKP-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-Difluoro-3-octoxycyclohexa-1,3-diene
CID 21616029
5,6-Difluoro-5-heptoxycyclohexa-1,3-diene
CID 21746763
(2R,6S)-2-(iodomethyl)-6-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]oxane
CID 134408111
4-fluoro-2-heptyl-2H-pyran
CID 139618246
1-Fluoro-2-heptoxycyclohexa-1,3-diene
CID 173180387
1-Cyclohexa-1,3-dien-1-yl-2,5-diethoxy-3,4,5,6-tetrafluorocyclohexa-1,3-diene
CID 177718800
2-Dodecoxycyclohexa-1,3-diene
CID 18957583
2-Octoxycyclohexa-1,3-diene
CID 19044961
2-Heptoxycyclohexa-1,3-diene
CID 21485321
6-tetradecyl-2H-pyran
CID 54437422
6-nonyl-2H-pyran
CID 91024707
2-(2-deuteriododecyl)-2H-pyran
CID 140993241

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene?
The IUPAC name of 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene (CID 154481307) is 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene.
What is the SMILES notation for 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene?
The canonical SMILES for 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene is CCCCCCCCCCOC1=C(F)C(F)(I)CC=C1.
What is the InChIKey of 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene?
The InChIKey is ROZZVSWBNKJTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2IO/c1-2-3-4-5-6-7-8-9-13-20-14-11-10-12-16(18,19)15(14)17/h10-11H,2-9,12-13H2,1H3.
What are the key properties of 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene?
2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene has a molecular weight of 398.28 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene is sourced from PubChem (CID 154481307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).