1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine

C18H27F6NOSi — CID 123426645

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine
SMILESCC(C)(C)[Si](C)(C)OCCC(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H27F6NOSi/c1-16(2,3)27(4,5)26-7-6-15(25)10-12-8-13(17(19,20)21)11-14(9-12)18(22,23)24/h8-9,11,15H,6-7,10,25H2,1-5H3
InChIKeyOMQBCAJNDQLBJR-UHFFFAOYSA-N
MW415.49 g/mol
LogP6.01
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine

1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine (PubChem CID 123426645) has the molecular formula C18H27F6NOSi and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine
PubChem CID123426645
Molecular FormulaC18H27F6NOSi
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine
SMILESCC(C)(C)[Si](C)(C)OCCC(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H27F6NOSi/c1-16(2,3)27(4,5)26-7-6-15(25)10-12-8-13(17(19,20)21)11-14(9-12)18(22,23)24/h8-9,11,15H,6-7,10,25H2,1-5H3
InChIKeyOMQBCAJNDQLBJR-UHFFFAOYSA-N
XLogP6.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.01
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 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine (CID 123426645) is 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine is CC(C)(C)[Si](C)(C)OCCC(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine?
The InChIKey is OMQBCAJNDQLBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F6NOSi/c1-16(2,3)27(4,5)26-7-6-15(25)10-12-8-13(17(19,20)21)11-14(9-12)18(22,23)24/h8-9,11,15H,6-7,10,25H2,1-5H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine?
1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine has a molecular weight of 415.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine is sourced from PubChem (CID 123426645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).