N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine

C26H40FNOSi — CID 175715333

IUPACN-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine
SMILESCC(C)[Si](C#CCC(Cc1ccc(F)cc1)ON=C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C26H40FNOSi/c1-20(2)30(21(3)4,22(5)6)18-10-13-26(19-23-14-16-24(27)17-15-23)29-28-25-11-8-7-9-12-25/h14-17,20-22,26H,7-9,11-13,19H2,1-6H3
InChIKeyBOSJDCBQCHOLKJ-UHFFFAOYSA-N
MW429.70 g/mol
LogP7.68
Rot. Bonds8

About N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine

N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine (PubChem CID 175715333) has the molecular formula C26H40FNOSi and a molecular weight of 429.70 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine
PubChem CID175715333
Molecular FormulaC26H40FNOSi
Molecular Weight429.70 g/mol
Exact Mass429.29
IUPAC NameN-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine
SMILESCC(C)[Si](C#CCC(Cc1ccc(F)cc1)ON=C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C26H40FNOSi/c1-20(2)30(21(3)4,22(5)6)18-10-13-26(19-23-14-16-24(27)17-15-23)29-28-25-11-8-7-9-12-25/h14-17,20-22,26H,7-9,11-13,19H2,1-6H3
InChIKeyBOSJDCBQCHOLKJ-UHFFFAOYSA-N
XLogP7.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.70
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine?
The IUPAC name of N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine (CID 175715333) is N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine.
What is the SMILES notation for N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine?
The canonical SMILES for N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine is CC(C)[Si](C#CCC(Cc1ccc(F)cc1)ON=C1CCCCC1)(C(C)C)C(C)C.
What is the InChIKey of N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine?
The InChIKey is BOSJDCBQCHOLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FNOSi/c1-20(2)30(21(3)4,22(5)6)18-10-13-26(19-23-14-16-24(27)17-15-23)29-28-25-11-8-7-9-12-25/h14-17,20-22,26H,7-9,11-13,19H2,1-6H3.
What are the key properties of N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine?
N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine has a molecular weight of 429.70 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-5-tri(propan-2-yl)silylpent-4-yn-2-yl]oxycyclohexanimine is sourced from PubChem (CID 175715333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).