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

C30H35F12NOSi — CID 71518458

IUPAC[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](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)(C(C)C)C(C)C
InChIInChI=1S/C30H35F12NOSi/c1-16(2)45(17(3)4,18(5)6)44-26(25-8-7-9-43-25,19-10-21(27(31,32)33)14-22(11-19)28(34,35)36)20-12-23(29(37,38)39)15-24(13-20)30(40,41)42/h10-18,25,43H,7-9H2,1-6H3/t25-/m0/s1
InChIKeyDONQUERPXRZJJJ-VWLOTQADSA-N
MW681.68 g/mol
LogP10.95
Rot. Bonds8

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

[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane (PubChem CID 71518458) has the molecular formula C30H35F12NOSi and a molecular weight of 681.68 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane
PubChem CID71518458
Molecular FormulaC30H35F12NOSi
Molecular Weight681.68 g/mol
Exact Mass681.23
IUPAC Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane
SMILESCC(C)[Si](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)(C(C)C)C(C)C
InChIInChI=1S/C30H35F12NOSi/c1-16(2)45(17(3)4,18(5)6)44-26(25-8-7-9-43-25,19-10-21(27(31,32)33)14-22(11-19)28(34,35)36)20-12-23(29(37,38)39)15-24(13-20)30(40,41)42/h10-18,25,43H,7-9H2,1-6H3/t25-/m0/s1
InChIKeyDONQUERPXRZJJJ-VWLOTQADSA-N
XLogP10.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.68
LogP ≤ 510.95
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]-tri(propan-2-yl)silane?
The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane (CID 71518458) is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane is CC(C)[Si](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)(C(C)C)C(C)C.
What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane?
The InChIKey is DONQUERPXRZJJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35F12NOSi/c1-16(2)45(17(3)4,18(5)6)44-26(25-8-7-9-43-25,19-10-21(27(31,32)33)14-22(11-19)28(34,35)36)20-12-23(29(37,38)39)15-24(13-20)30(40,41)42/h10-18,25,43H,7-9H2,1-6H3/t25-/m0/s1.
What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane?
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-tri(propan-2-yl)silane has a molecular weight of 681.68 g/mol, XLogP of 10.95, 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]-tri(propan-2-yl)silane is sourced from PubChem (CID 71518458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).