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

C25H29F2NOSi — CID 69004541

IUPAC(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](N)c1ccc(F)c(F)c1
InChIInChI=1S/C25H29F2NOSi/c1-18(24(28)19-15-16-22(26)23(27)17-19)29-30(25(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,24H,28H2,1-4H3/t18-,24+/m1/s1
InChIKeyKLUHBOVCAANDNX-KOSHJBKYSA-N
MW425.60 g/mol
LogP4.93
Rot. Bonds6

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

(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine (PubChem CID 69004541) has the molecular formula C25H29F2NOSi and a molecular weight of 425.60 g/mol. Its IUPAC name is (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine
PubChem CID69004541
Molecular FormulaC25H29F2NOSi
Molecular Weight425.60 g/mol
Exact Mass425.20
IUPAC Name(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine
SMILESC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](N)c1ccc(F)c(F)c1
InChIInChI=1S/C25H29F2NOSi/c1-18(24(28)19-15-16-22(26)23(27)17-19)29-30(25(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,24H,28H2,1-4H3/t18-,24+/m1/s1
InChIKeyKLUHBOVCAANDNX-KOSHJBKYSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.93
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 (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine?
The IUPAC name of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine (CID 69004541) is (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine.
What is the SMILES notation for (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine?
The canonical SMILES for (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine is C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](N)c1ccc(F)c(F)c1.
What is the InChIKey of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine?
The InChIKey is KLUHBOVCAANDNX-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H29F2NOSi/c1-18(24(28)19-15-16-22(26)23(27)17-19)29-30(25(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,24H,28H2,1-4H3/t18-,24+/m1/s1.
What are the key properties of (1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine?
(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4-difluorophenyl)propan-1-amine has a molecular weight of 425.60 g/mol, XLogP of 4.93, 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-difluorophenyl)propan-1-amine is sourced from PubChem (CID 69004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).