1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol

C21H26F6O2 — CID 20663408

IUPAC1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol
SMILESOC(Oc1c(F)cc(C2CCC(C3CCC(CF)CC3)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C21H26F6O2/c22-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-9-17(23)19(18(24)10-16)29-20(28)21(25,26)27/h9-10,12-15,20,28H,1-8,11H2
InChIKeyXSLVIANRZHZMIK-UHFFFAOYSA-N
MW424.43 g/mol
LogP6.27
Rot. Bonds5

About 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol

1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol (PubChem CID 20663408) has the molecular formula C21H26F6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol
PubChem CID20663408
Molecular FormulaC21H26F6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol
SMILESOC(Oc1c(F)cc(C2CCC(C3CCC(CF)CC3)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C21H26F6O2/c22-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-9-17(23)19(18(24)10-16)29-20(28)21(25,26)27/h9-10,12-15,20,28H,1-8,11H2
InChIKeyXSLVIANRZHZMIK-UHFFFAOYSA-N
XLogP6.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]benzene;[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl] 2,2,2-trifluoroacetate;fluoro(fluoromethoxy)methane
CID 90941456
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
4-[2,6-difluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]-2,6-difluorophenol
CID 20663575
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]benzene
CID 54438309
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59734850
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654001
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol (CID 20663408) is 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol is OC(Oc1c(F)cc(C2CCC(C3CCC(CF)CC3)CC2)cc1F)C(F)(F)F.
What is the InChIKey of 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol?
The InChIKey is XSLVIANRZHZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O2/c22-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)16-9-17(23)19(18(24)10-16)29-20(28)21(25,26)27/h9-10,12-15,20,28H,1-8,11H2.
What are the key properties of 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol?
1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol has a molecular weight of 424.43 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenoxy]-2,2,2-trifluoroethanol is sourced from PubChem (CID 20663408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).