[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane

C27H29F12NOSi — CID 87464590

IUPAC[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C
InChIInChI=1S/C27H29F12NOSi/c1-5-42(6-2,7-3)41-23(17-12-20(26(34,35)36)15-21(13-17)27(37,38)39)22(8-9-40(23)4)16-10-18(24(28,29)30)14-19(11-16)25(31,32)33/h10-15,22H,5-9H2,1-4H3/t22?,23-/m0/s1
InChIKeyAKHKOVFBXASIIO-WCSIJFPASA-N
MW639.60 g/mol
LogP10.06
Rot. Bonds7

About [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane

[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane (PubChem CID 87464590) has the molecular formula C27H29F12NOSi and a molecular weight of 639.60 g/mol. Its IUPAC name is [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane
PubChem CID87464590
Molecular FormulaC27H29F12NOSi
Molecular Weight639.60 g/mol
Exact Mass639.18
IUPAC Name[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C
InChIInChI=1S/C27H29F12NOSi/c1-5-42(6-2,7-3)41-23(17-12-20(26(34,35)36)15-21(13-17)27(37,38)39)22(8-9-40(23)4)16-10-18(24(28,29)30)14-19(11-16)25(31,32)33/h10-15,22H,5-9H2,1-4H3/t22?,23-/m0/s1
InChIKeyAKHKOVFBXASIIO-WCSIJFPASA-N
XLogP10.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane?
The IUPAC name of [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane (CID 87464590) is [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane?
The canonical SMILES for [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1C.
What is the InChIKey of [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane?
The InChIKey is AKHKOVFBXASIIO-WCSIJFPASA-N. The full InChI is InChI=1S/C27H29F12NOSi/c1-5-42(6-2,7-3)41-23(17-12-20(26(34,35)36)15-21(13-17)27(37,38)39)22(8-9-40(23)4)16-10-18(24(28,29)30)14-19(11-16)25(31,32)33/h10-15,22H,5-9H2,1-4H3/t22?,23-/m0/s1.
What are the key properties of [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane?
[(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane has a molecular weight of 639.60 g/mol, XLogP of 10.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]oxy-triethylsilane is sourced from PubChem (CID 87464590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).