(2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine

C23H31F2NOSi — CID 169182736

IUPAC(2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine
SMILESC=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(F)F
InChIInChI=1S/C23H31F2NOSi/c1-5-19(26-17-16-22(24)25)18-27-28(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h5-15,19,22,26H,1,16-18H2,2-4H3/t19-/m0/s1
InChIKeyFZFKJZIMFPWTJY-IBGZPJMESA-N
MW403.59 g/mol
LogP4.36
Rot. Bonds10

About (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine

(2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine (PubChem CID 169182736) has the molecular formula C23H31F2NOSi and a molecular weight of 403.59 g/mol. Its IUPAC name is (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine.

Molecular Properties

Compound Name(2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine
PubChem CID169182736
Molecular FormulaC23H31F2NOSi
Molecular Weight403.59 g/mol
Exact Mass403.21
IUPAC Name(2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine
SMILESC=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(F)F
InChIInChI=1S/C23H31F2NOSi/c1-5-19(26-17-16-22(24)25)18-27-28(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h5-15,19,22,26H,1,16-18H2,2-4H3/t19-/m0/s1
InChIKeyFZFKJZIMFPWTJY-IBGZPJMESA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine?
The IUPAC name of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine (CID 169182736) is (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine.
What is the SMILES notation for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine?
The canonical SMILES for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine is C=C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NCCC(F)F.
What is the InChIKey of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine?
The InChIKey is FZFKJZIMFPWTJY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31F2NOSi/c1-5-19(26-17-16-22(24)25)18-27-28(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h5-15,19,22,26H,1,16-18H2,2-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine?
(2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine has a molecular weight of 403.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[tert-butyl(diphenyl)silyl]oxy-N-(3,3-difluoropropyl)but-3-en-2-amine is sourced from PubChem (CID 169182736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).