5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene

C14H15F4IO — CID 121367346

IUPAC5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
SMILESCC1CCC(C(F)(F)Oc2cc(F)c(I)c(F)c2)CC1
InChIInChI=1S/C14H15F4IO/c1-8-2-4-9(5-3-8)14(17,18)20-10-6-11(15)13(19)12(16)7-10/h6-9H,2-5H2,1H3
InChIKeyFXFNVRHUBLJFLA-UHFFFAOYSA-N
MW402.17 g/mol
LogP5.37
Rot. Bonds3

About 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene

5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene (PubChem CID 121367346) has the molecular formula C14H15F4IO and a molecular weight of 402.17 g/mol. Its IUPAC name is 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene.

Molecular Properties

Compound Name5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
PubChem CID121367346
Molecular FormulaC14H15F4IO
Molecular Weight402.17 g/mol
Exact Mass402.01
IUPAC Name5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
SMILESCC1CCC(C(F)(F)Oc2cc(F)c(I)c(F)c2)CC1
InChIInChI=1S/C14H15F4IO/c1-8-2-4-9(5-3-8)14(17,18)20-10-6-11(15)13(19)12(16)7-10/h6-9H,2-5H2,1H3
InChIKeyFXFNVRHUBLJFLA-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.17
LogP ≤ 55.37
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

[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363259
2-(difluoromethoxy)-5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluorobenzene
CID 20591349
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
5-[difluoro-[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122502050
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-methylbenzene
CID 20705614
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene?
The IUPAC name of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene (CID 121367346) is 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene.
What is the SMILES notation for 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene?
The canonical SMILES for 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene is CC1CCC(C(F)(F)Oc2cc(F)c(I)c(F)c2)CC1.
What is the InChIKey of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene?
The InChIKey is FXFNVRHUBLJFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4IO/c1-8-2-4-9(5-3-8)14(17,18)20-10-6-11(15)13(19)12(16)7-10/h6-9H,2-5H2,1H3.
What are the key properties of 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene?
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene has a molecular weight of 402.17 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene is sourced from PubChem (CID 121367346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).