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

C26H27F7O — CID 135223857

IUPAC1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C2CCC(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)c(F)c1F
InChIInChI=1S/C26H27F7O/c1-14-2-11-20(24(30)23(14)29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)26(32,33)34-19-12-21(27)25(31)22(28)13-19/h2,11-13,15-18H,3-10H2,1H3
InChIKeyGXBXJFLIEJHNFK-UHFFFAOYSA-N
MW488.49 g/mol
LogP8.44
Rot. Bonds5

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

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene (PubChem CID 135223857) has the molecular formula C26H27F7O and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
PubChem CID135223857
Molecular FormulaC26H27F7O
Molecular Weight488.49 g/mol
Exact Mass488.20
IUPAC Name1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C2CCC(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)c(F)c1F
InChIInChI=1S/C26H27F7O/c1-14-2-11-20(24(30)23(14)29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)26(32,33)34-19-12-21(27)25(31)22(28)13-19/h2,11-13,15-18H,3-10H2,1H3
InChIKeyGXBXJFLIEJHNFK-UHFFFAOYSA-N
XLogP8.44
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 ≤ 58.44
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-methylcyclohexyl)benzene
CID 135223773
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-(2,3-difluoro-4-methylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]oxane
CID 135223858
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122502084
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene
CID 135223734
4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
CID 158145820

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene (CID 135223857) is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(C2CCC(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is GXBXJFLIEJHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7O/c1-14-2-11-20(24(30)23(14)29)17-5-3-15(4-6-17)16-7-9-18(10-8-16)26(32,33)34-19-12-21(27)25(31)22(28)13-19/h2,11-13,15-18H,3-10H2,1H3.
What are the key properties of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene?
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 488.49 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 135223857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).