5-(2,3-difluoro-4-iodophenyl)-2-methyloxane

C12H13F2IO — CID 134454496

IUPAC5-(2,3-difluoro-4-iodophenyl)-2-methyloxane
SMILESCC1CCC(c2ccc(I)c(F)c2F)CO1
InChIInChI=1S/C12H13F2IO/c1-7-2-3-8(6-16-7)9-4-5-10(15)12(14)11(9)13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyLGCMKIMRHWSAKV-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.85
Rot. Bonds1

About 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane

5-(2,3-difluoro-4-iodophenyl)-2-methyloxane (PubChem CID 134454496) has the molecular formula C12H13F2IO and a molecular weight of 338.14 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-iodophenyl)-2-methyloxane
PubChem CID134454496
Molecular FormulaC12H13F2IO
Molecular Weight338.14 g/mol
Exact Mass338.00
IUPAC Name5-(2,3-difluoro-4-iodophenyl)-2-methyloxane
SMILESCC1CCC(c2ccc(I)c(F)c2F)CO1
InChIInChI=1S/C12H13F2IO/c1-7-2-3-8(6-16-7)9-4-5-10(15)12(14)11(9)13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyLGCMKIMRHWSAKV-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-[4-(2,3-difluoro-4-iodophenyl)cyclohexyl]-2,3-difluorobenzene
CID 90437136
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
5-(2,3-difluoro-4-methylphenyl)-2-(4-methylphenyl)oxane
CID 21337873
5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
CID 126764591
2-methyl-5-[4-(4-methylcyclohexyl)phenyl]oxane
CID 146254030
1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643391
5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
CID 21337869
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
2-(3-fluoro-4-iodophenyl)iodanuidyl-5-(6-methyloxan-3-yl)iodanuidyl-3,6-dihydro-2H-pyran
CID 163973603
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
5-[7-(3,6-dimethylheptyl)-3,4,5,6-tetrafluoro-9H-fluoren-2-yl]-2-methyloxane
CID 144909486

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane?
The IUPAC name of 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane (CID 134454496) is 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane.
What is the SMILES notation for 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane?
The canonical SMILES for 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane is CC1CCC(c2ccc(I)c(F)c2F)CO1.
What is the InChIKey of 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane?
The InChIKey is LGCMKIMRHWSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IO/c1-7-2-3-8(6-16-7)9-4-5-10(15)12(14)11(9)13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane?
5-(2,3-difluoro-4-iodophenyl)-2-methyloxane has a molecular weight of 338.14 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-iodophenyl)-2-methyloxane is sourced from PubChem (CID 134454496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).