5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene

C16H18F4O2 — CID 70965493

IUPAC5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene
SMILESCOC=C1CCC(C(F)(F)Oc2cc(F)c(C)c(F)c2)CC1
InChIInChI=1S/C16H18F4O2/c1-10-14(17)7-13(8-15(10)18)22-16(19,20)12-5-3-11(4-6-12)9-21-2/h7-9,12H,3-6H2,1-2H3/b11-9-
InChIKeyFLXUBTOAUOWQJB-LUAWRHEFSA-N
MW318.31 g/mol
LogP4.97
Rot. Bonds4

About 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene

5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene (PubChem CID 70965493) has the molecular formula C16H18F4O2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene.

Molecular Properties

Compound Name5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene
PubChem CID70965493
Molecular FormulaC16H18F4O2
Molecular Weight318.31 g/mol
Exact Mass318.12
IUPAC Name5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene
SMILESCOC=C1CCC(C(F)(F)Oc2cc(F)c(C)c(F)c2)CC1
InChIInChI=1S/C16H18F4O2/c1-10-14(17)7-13(8-15(10)18)22-16(19,20)12-5-3-11(4-6-12)9-21-2/h7-9,12H,3-6H2,1-2H3/b11-9-
InChIKeyFLXUBTOAUOWQJB-LUAWRHEFSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene?
The IUPAC name of 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene (CID 70965493) is 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene.
What is the SMILES notation for 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene?
The canonical SMILES for 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene is COC=C1CCC(C(F)(F)Oc2cc(F)c(C)c(F)c2)CC1.
What is the InChIKey of 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene?
The InChIKey is FLXUBTOAUOWQJB-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H18F4O2/c1-10-14(17)7-13(8-15(10)18)22-16(19,20)12-5-3-11(4-6-12)9-21-2/h7-9,12H,3-6H2,1-2H3/b11-9-.
What are the key properties of 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene?
5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene has a molecular weight of 318.31 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(methoxymethylidene)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene is sourced from PubChem (CID 70965493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).