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

C21H17F7O3 — CID 23534752

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H17F7O3/c1-10-2-4-11(5-3-10)20(29)30-12-6-14(22)18(15(23)7-12)21(27,28)31-13-8-16(24)19(26)17(25)9-13/h6-11H,2-5H2,1H3
InChIKeyVYKBVOBIJZQWIE-UHFFFAOYSA-N
MW450.35 g/mol
LogP6.24
Rot. Bonds5

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

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 23534752) has the molecular formula C21H17F7O3 and a molecular weight of 450.35 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID23534752
Molecular FormulaC21H17F7O3
Molecular Weight450.35 g/mol
Exact Mass450.11
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H17F7O3/c1-10-2-4-11(5-3-10)20(29)30-12-6-14(22)18(15(23)7-12)21(27,28)31-13-8-16(24)19(26)17(25)9-13/h6-11H,2-5H2,1H3
InChIKeyVYKBVOBIJZQWIE-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.24
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-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 20654468
(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
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 162547970
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate (CID 23534752) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2cc(F)c(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]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is VYKBVOBIJZQWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7O3/c1-10-2-4-11(5-3-10)20(29)30-12-6-14(22)18(15(23)7-12)21(27,28)31-13-8-16(24)19(26)17(25)9-13/h6-11H,2-5H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 6.24, 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]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 23534752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).