[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate

C21H18F6O3 — CID 23534753

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H18F6O3/c1-11-2-4-12(5-3-11)20(28)29-13-6-7-15(16(22)8-13)21(26,27)30-14-9-17(23)19(25)18(24)10-14/h6-12H,2-5H2,1H3
InChIKeyUKXWOCYRIOHFCF-UHFFFAOYSA-N
MW432.36 g/mol
LogP6.10
Rot. Bonds5

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 23534753) has the molecular formula C21H18F6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID23534753
Molecular FormulaC21H18F6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H18F6O3/c1-11-2-4-12(5-3-11)20(28)29-13-6-7-15(16(22)8-13)21(26,27)30-14-9-17(23)19(25)18(24)10-14/h6-12H,2-5H2,1H3
InChIKeyUKXWOCYRIOHFCF-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 122577177
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 20654468
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 162547970
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
CID 146335255
[4-(cyclopropanecarbonyloxy)-2-fluorophenyl]boronic acid
CID 174763005
[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate
CID 22080435

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate (CID 23534753) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is UKXWOCYRIOHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O3/c1-11-2-4-12(5-3-11)20(28)29-13-6-7-15(16(22)8-13)21(26,27)30-14-9-17(23)19(25)18(24)10-14/h6-12H,2-5H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 23534753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).