(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine

C14H23ClFNOSi — CID 175532246

IUPAC(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine
SMILESCC(C)(C)[Si](C)(C)O[C@H](N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H23ClFNOSi/c1-14(2,3)19(4,5)18-13(17)9-10-6-7-12(16)11(15)8-10/h6-8,13H,9,17H2,1-5H3/t13-/m0/s1
InChIKeyKCQDDRRGVPDFBK-ZDUSSCGKSA-N
MW303.88 g/mol
LogP4.33
Rot. Bonds4

About (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine

(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine (PubChem CID 175532246) has the molecular formula C14H23ClFNOSi and a molecular weight of 303.88 g/mol. Its IUPAC name is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine
PubChem CID175532246
Molecular FormulaC14H23ClFNOSi
Molecular Weight303.88 g/mol
Exact Mass303.12
IUPAC Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine
SMILESCC(C)(C)[Si](C)(C)O[C@H](N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H23ClFNOSi/c1-14(2,3)19(4,5)18-13(17)9-10-6-7-12(16)11(15)8-10/h6-8,13H,9,17H2,1-5H3/t13-/m0/s1
InChIKeyKCQDDRRGVPDFBK-ZDUSSCGKSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 103042919
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 103040194
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3-chloro-4-fluorophenyl)pentan-2-amine
CID 103039784
3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dichlorophenyl)methyl]butan-1-ol
CID 19073649
2-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 103039768
2-(3-chloro-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 103042987
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 103039879
2-(3-chloro-4-fluorophenyl)-1-(1-ethoxycyclopentyl)ethanamine
CID 103040524

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine (CID 175532246) is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine is CC(C)(C)[Si](C)(C)O[C@H](N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine?
The InChIKey is KCQDDRRGVPDFBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23ClFNOSi/c1-14(2,3)19(4,5)18-13(17)9-10-6-7-12(16)11(15)8-10/h6-8,13H,9,17H2,1-5H3/t13-/m0/s1.
What are the key properties of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine?
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine has a molecular weight of 303.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine is sourced from PubChem (CID 175532246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).