benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate

C27H39F5O3Si — CID 142602805

IUPACbenzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CCC(C2(C(=O)OCc3ccccc3)CCC(F)(F)CC2)CC1
InChIInChI=1S/C27H39F5O3Si/c1-4-36(5-2,6-3)35-25(27(30,31)32)14-12-22(13-15-25)24(16-18-26(28,29)19-17-24)23(33)34-20-21-10-8-7-9-11-21/h7-11,22H,4-6,12-20H2,1-3H3
InChIKeyDQLPOWYOQNKKGD-UHFFFAOYSA-N
MW534.68 g/mol
LogP8.44
Rot. Bonds9

About benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate

benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 142602805) has the molecular formula C27H39F5O3Si and a molecular weight of 534.68 g/mol. Its IUPAC name is benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID142602805
Molecular FormulaC27H39F5O3Si
Molecular Weight534.68 g/mol
Exact Mass534.26
IUPAC Namebenzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)CCC(C2(C(=O)OCc3ccccc3)CCC(F)(F)CC2)CC1
InChIInChI=1S/C27H39F5O3Si/c1-4-36(5-2,6-3)35-25(27(30,31)32)14-12-22(13-15-25)24(16-18-26(28,29)19-17-24)23(33)34-20-21-10-8-7-9-11-21/h7-11,22H,4-6,12-20H2,1-3H3
InChIKeyDQLPOWYOQNKKGD-UHFFFAOYSA-N
XLogP8.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate (CID 142602805) is benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate is CC[Si](CC)(CC)OC1(C(F)(F)F)CCC(C2(C(=O)OCc3ccccc3)CCC(F)(F)CC2)CC1.
What is the InChIKey of benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is DQLPOWYOQNKKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F5O3Si/c1-4-36(5-2,6-3)35-25(27(30,31)32)14-12-22(13-15-25)24(16-18-26(28,29)19-17-24)23(33)34-20-21-10-8-7-9-11-21/h7-11,22H,4-6,12-20H2,1-3H3.
What are the key properties of benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate?
benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-difluoro-1-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).