(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine

C26H44F3NOSi — CID 135001042

IUPAC(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine
SMILESCCC/C(CC)=C(\CCC)[C@@H](NCCO[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H44F3NOSi/c1-9-12-20(11-3)23(13-10-2)24(21-14-16-22(17-15-21)26(27,28)29)30-18-19-31-32(7,8)25(4,5)6/h14-17,24,30H,9-13,18-19H2,1-8H3/b23-20+/t24-/m0/s1
InChIKeyKVCFEHDZCYAXEZ-HMIWSSEUSA-N
MW471.72 g/mol
LogP8.66
Rot. Bonds12

About (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine

(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine (PubChem CID 135001042) has the molecular formula C26H44F3NOSi and a molecular weight of 471.72 g/mol. Its IUPAC name is (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine.

Molecular Properties

Compound Name(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine
PubChem CID135001042
Molecular FormulaC26H44F3NOSi
Molecular Weight471.72 g/mol
Exact Mass471.31
IUPAC Name(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine
SMILESCCC/C(CC)=C(\CCC)[C@@H](NCCO[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H44F3NOSi/c1-9-12-20(11-3)23(13-10-2)24(21-14-16-22(17-15-21)26(27,28)29)30-18-19-31-32(7,8)25(4,5)6/h14-17,24,30H,9-13,18-19H2,1-8H3/b23-20+/t24-/m0/s1
InChIKeyKVCFEHDZCYAXEZ-HMIWSSEUSA-N
XLogP8.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
The IUPAC name of (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine (CID 135001042) is (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine.
What is the SMILES notation for (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
The canonical SMILES for (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine is CCC/C(CC)=C(\CCC)[C@@H](NCCO[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
The InChIKey is KVCFEHDZCYAXEZ-HMIWSSEUSA-N. The full InChI is InChI=1S/C26H44F3NOSi/c1-9-12-20(11-3)23(13-10-2)24(21-14-16-22(17-15-21)26(27,28)29)30-18-19-31-32(7,8)25(4,5)6/h14-17,24,30H,9-13,18-19H2,1-8H3/b23-20+/t24-/m0/s1.
What are the key properties of (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
(E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine has a molecular weight of 471.72 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine is sourced from PubChem (CID 135001042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).