[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate

C21H20F4O3 — CID 23534257

IUPAC[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
SMILESCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C21H20F4O3/c1-13-2-4-14(5-3-13)16-8-11-19(18(22)12-16)27-20(26)15-6-9-17(10-7-15)28-21(23,24)25/h6-14H,2-5H2,1H3
InChIKeyGTRZPFNHNCGJGM-UHFFFAOYSA-N
MW396.38 g/mol
LogP6.24
Rot. Bonds4

About [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate

[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate (PubChem CID 23534257) has the molecular formula C21H20F4O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
PubChem CID23534257
Molecular FormulaC21H20F4O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
SMILESCC1CCC(c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C21H20F4O3/c1-13-2-4-14(5-3-13)16-8-11-19(18(22)12-16)27-20(26)15-6-9-17(10-7-15)28-21(23,24)25/h6-14H,2-5H2,1H3
InChIKeyGTRZPFNHNCGJGM-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762
[6-[4-(trifluoromethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-hydroxybenzoate
CID 118146362
1,3-difluoro-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2-(trifluoromethyl)benzene;1-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 91212587
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate (CID 23534257) is [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate is CC1CCC(c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is GTRZPFNHNCGJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O3/c1-13-2-4-14(5-3-13)16-8-11-19(18(22)12-16)27-20(26)15-6-9-17(10-7-15)28-21(23,24)25/h6-14H,2-5H2,1H3.
What are the key properties of [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate?
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 396.38 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 23534257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).