4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane

C21H29F5O3 — CID 142146438

IUPAC4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
SMILESCC.OC1(O)CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C19H23F5O3.C2H6/c20-15-9-14(10-16(21)17(15)22)27-19(23,24)13-3-1-11(2-4-13)12-5-7-18(25,26)8-6-12;1-2/h9-13,25-26H,1-8H2;1-2H3
InChIKeyNWSDOHZTYDTLHD-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.78
Rot. Bonds4

About 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane

4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane (PubChem CID 142146438) has the molecular formula C21H29F5O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane.

Molecular Properties

Compound Name4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
PubChem CID142146438
Molecular FormulaC21H29F5O3
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
SMILESCC.OC1(O)CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C19H23F5O3.C2H6/c20-15-9-14(10-16(21)17(15)22)27-19(23,24)13-3-1-11(2-4-13)12-5-7-18(25,26)8-6-12;1-2/h9-13,25-26H,1-8H2;1-2H3
InChIKeyNWSDOHZTYDTLHD-UHFFFAOYSA-N
XLogP5.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
CID 158145820
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
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
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene
CID 143908561
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773

Frequently Asked Questions

What is the IUPAC name of 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane?
The IUPAC name of 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane (CID 142146438) is 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane.
What is the SMILES notation for 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane?
The canonical SMILES for 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane is CC.OC1(O)CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane?
The InChIKey is NWSDOHZTYDTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F5O3.C2H6/c20-15-9-14(10-16(21)17(15)22)27-19(23,24)13-3-1-11(2-4-13)12-5-7-18(25,26)8-6-12;1-2/h9-13,25-26H,1-8H2;1-2H3.
What are the key properties of 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane?
4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane has a molecular weight of 424.45 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane is sourced from PubChem (CID 142146438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).