[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol

C21H22F4O2 — CID 162547687

IUPAC[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol
SMILESCC1CCC(c2ccc(C(O)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H22F4O2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(26)27-17-10-11-18(19(22)12-17)21(23,24)25/h6-14,20,26H,2-5H2,1H3
InChIKeyUHGCIXYZRDIOMW-UHFFFAOYSA-N
MW382.40 g/mol
LogP6.21
Rot. Bonds4

About [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol

[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol (PubChem CID 162547687) has the molecular formula C21H22F4O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol
PubChem CID162547687
Molecular FormulaC21H22F4O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol
SMILESCC1CCC(c2ccc(C(O)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H22F4O2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(26)27-17-10-11-18(19(22)12-17)21(23,24)25/h6-14,20,26H,2-5H2,1H3
InChIKeyUHGCIXYZRDIOMW-UHFFFAOYSA-N
XLogP6.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 56.21
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

[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
CID 21363239
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694
[4-fluoro-3-(trifluoromethyl)phenyl]-(3-methylcyclopentyl)methanol
CID 107288498
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenoxy]benzene
CID 126651890
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene
CID 162576999
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
CID 21134601

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol (CID 162547687) is [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol is CC1CCC(c2ccc(C(O)Oc3ccc(C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol?
The InChIKey is UHGCIXYZRDIOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O2/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)20(26)27-17-10-11-18(19(22)12-17)21(23,24)25/h6-14,20,26H,2-5H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol?
[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol has a molecular weight of 382.40 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol is sourced from PubChem (CID 162547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).