1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene

C26H27F7O — CID 135223773

IUPAC1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
SMILESCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C26H27F7O/c1-14-2-4-15(5-3-14)19-10-11-20(24(30)23(19)29)16-6-8-17(9-7-16)26(32,33)34-18-12-21(27)25(31)22(28)13-18/h10-17H,2-9H2,1H3
InChIKeyQBORKWBKQGQPLD-UHFFFAOYSA-N
MW488.49 g/mol
LogP8.62
Rot. Bonds5

About 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene (PubChem CID 135223773) has the molecular formula C26H27F7O and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
PubChem CID135223773
Molecular FormulaC26H27F7O
Molecular Weight488.49 g/mol
Exact Mass488.20
IUPAC Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
SMILESCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C26H27F7O/c1-14-2-4-15(5-3-14)19-10-11-20(24(30)23(19)29)16-6-8-17(9-7-16)26(32,33)34-18-12-21(27)25(31)22(28)13-18/h10-17H,2-9H2,1H3
InChIKeyQBORKWBKQGQPLD-UHFFFAOYSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluoro-2-iodobenzene
CID 121367346
5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122502084
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
2-(difluoromethoxy)-5-[difluoro-(4-methylcyclohexyl)methoxy]-1,3-difluorobenzene
CID 20591349
[4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363259
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?
The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene (CID 135223773) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene is CC1CCC(c2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?
The InChIKey is QBORKWBKQGQPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7O/c1-14-2-4-15(5-3-14)19-10-11-20(24(30)23(19)29)16-6-8-17(9-7-16)26(32,33)34-18-12-21(27)25(31)22(28)13-18/h10-17H,2-9H2,1H3.
What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene?
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene has a molecular weight of 488.49 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 135223773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).