[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane

C27H29F12NOSi — CID 16747907

IUPAC[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1
InChIInChI=1S/C27H29F12NOSi/c1-4-42(5-2,6-3)41-23(22-8-7-9-40-22,16-10-18(24(28,29)30)14-19(11-16)25(31,32)33)17-12-20(26(34,35)36)15-21(13-17)27(37,38)39/h10-15,22,40H,4-9H2,1-3H3/t22-/m0/s1
InChIKeyZWQDXQHXJZYMSN-QFIPXVFZSA-N
MW639.60 g/mol
LogP9.78
Rot. Bonds8

About [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane

[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane (PubChem CID 16747907) has the molecular formula C27H29F12NOSi and a molecular weight of 639.60 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane.

Molecular Properties

Compound Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane
PubChem CID16747907
Molecular FormulaC27H29F12NOSi
Molecular Weight639.60 g/mol
Exact Mass639.18
IUPAC Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1
InChIInChI=1S/C27H29F12NOSi/c1-4-42(5-2,6-3)41-23(22-8-7-9-40-22,16-10-18(24(28,29)30)14-19(11-16)25(31,32)33)17-12-20(26(34,35)36)15-21(13-17)27(37,38)39/h10-15,22,40H,4-9H2,1-3H3/t22-/m0/s1
InChIKeyZWQDXQHXJZYMSN-QFIPXVFZSA-N
XLogP9.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 59.78
H-Bond Donors ≤ 51
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 [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane?
The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane (CID 16747907) is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane.
What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane?
The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane is CC[Si](CC)(CC)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1.
What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane?
The InChIKey is ZWQDXQHXJZYMSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29F12NOSi/c1-4-42(5-2,6-3)41-23(22-8-7-9-40-22,16-10-18(24(28,29)30)14-19(11-16)25(31,32)33)17-12-20(26(34,35)36)15-21(13-17)27(37,38)39/h10-15,22,40H,4-9H2,1-3H3/t22-/m0/s1.
What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane?
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane has a molecular weight of 639.60 g/mol, XLogP of 9.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane is sourced from PubChem (CID 16747907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).