(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine

C25H28F3NOSi — CID 68719033

IUPAC(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H28F3NOSi/c1-17(24(29)18-15-21(26)23(28)22(27)16-18)30-31(25(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,24H,29H2,1-4H3/t17-,24+/m1/s1
InChIKeyVPSMGHMEYJISMC-OSPHWJPCSA-N
MW443.59 g/mol
LogP5.07
Rot. Bonds6

About (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine

(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine (PubChem CID 68719033) has the molecular formula C25H28F3NOSi and a molecular weight of 443.59 g/mol. Its IUPAC name is (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine
PubChem CID68719033
Molecular FormulaC25H28F3NOSi
Molecular Weight443.59 g/mol
Exact Mass443.19
IUPAC Name(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C25H28F3NOSi/c1-17(24(29)18-15-21(26)23(28)22(27)16-18)30-31(25(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,24H,29H2,1-4H3/t17-,24+/m1/s1
InChIKeyVPSMGHMEYJISMC-OSPHWJPCSA-N
XLogP5.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine?
The IUPAC name of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine (CID 68719033) is (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine.
What is the SMILES notation for (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine?
The canonical SMILES for (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine is C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine?
The InChIKey is VPSMGHMEYJISMC-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H28F3NOSi/c1-17(24(29)18-15-21(26)23(28)22(27)16-18)30-31(25(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,24H,29H2,1-4H3/t17-,24+/m1/s1.
What are the key properties of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine?
(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine has a molecular weight of 443.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 68719033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).