2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol

C27H41F6NO2Si — CID 87823967

IUPAC2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol
SMILESCC[Si](CC)(CC)OC(C1CCC(N(CC2CC2)CC(O)c2ccccc2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H41F6NO2Si/c1-4-37(5-2,6-3)36-25(26(28,29)30,27(31,32)33)22-14-16-23(17-15-22)34(18-20-12-13-20)19-24(35)21-10-8-7-9-11-21/h7-11,20,22-24,35H,4-6,12-19H2,1-3H3
InChIKeyWUAMYTDEIRNOOM-UHFFFAOYSA-N
MW553.70 g/mol
LogP7.88
Rot. Bonds12

About 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol

2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol (PubChem CID 87823967) has the molecular formula C27H41F6NO2Si and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol
PubChem CID87823967
Molecular FormulaC27H41F6NO2Si
Molecular Weight553.70 g/mol
Exact Mass553.28
IUPAC Name2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol
SMILESCC[Si](CC)(CC)OC(C1CCC(N(CC2CC2)CC(O)c2ccccc2)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H41F6NO2Si/c1-4-37(5-2,6-3)36-25(26(28,29)30,27(31,32)33)22-14-16-23(17-15-22)34(18-20-12-13-20)19-24(35)21-10-8-7-9-11-21/h7-11,20,22-24,35H,4-6,12-19H2,1-3H3
InChIKeyWUAMYTDEIRNOOM-UHFFFAOYSA-N
XLogP7.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 57.88
H-Bond Donors ≤ 51
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 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol?
The IUPAC name of 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol (CID 87823967) is 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol is CC[Si](CC)(CC)OC(C1CCC(N(CC2CC2)CC(O)c2ccccc2)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol?
The InChIKey is WUAMYTDEIRNOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F6NO2Si/c1-4-37(5-2,6-3)36-25(26(28,29)30,27(31,32)33)22-14-16-23(17-15-22)34(18-20-12-13-20)19-24(35)21-10-8-7-9-11-21/h7-11,20,22-24,35H,4-6,12-19H2,1-3H3.
What are the key properties of 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol?
2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol has a molecular weight of 553.70 g/mol, XLogP of 7.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[4-(1,1,1,3,3,3-hexafluoro-2-triethylsilyloxypropan-2-yl)cyclohexyl]amino]-1-phenylethanol is sourced from PubChem (CID 87823967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).