6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine

C21H32F3NOSi — CID 68973595

IUPAC6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine
SMILESCC(C)[Si](OC1(N)C=CCCC1c1cc(F)c(F)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C21H32F3NOSi/c1-13(2)27(14(3)4,15(5)6)26-21(25)10-8-7-9-17(21)16-11-19(23)20(24)12-18(16)22/h8,10-15,17H,7,9,25H2,1-6H3
InChIKeyRZIATWLTFCNAOG-UHFFFAOYSA-N
MW399.57 g/mol
LogP6.38
Rot. Bonds6

About 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine

6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine (PubChem CID 68973595) has the molecular formula C21H32F3NOSi and a molecular weight of 399.57 g/mol. Its IUPAC name is 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine.

Molecular Properties

Compound Name6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine
PubChem CID68973595
Molecular FormulaC21H32F3NOSi
Molecular Weight399.57 g/mol
Exact Mass399.22
IUPAC Name6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine
SMILESCC(C)[Si](OC1(N)C=CCCC1c1cc(F)c(F)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C21H32F3NOSi/c1-13(2)27(14(3)4,15(5)6)26-21(25)10-8-7-9-17(21)16-11-19(23)20(24)12-18(16)22/h8,10-15,17H,7,9,25H2,1-6H3
InChIKeyRZIATWLTFCNAOG-UHFFFAOYSA-N
XLogP6.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine?
The IUPAC name of 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine (CID 68973595) is 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine.
What is the SMILES notation for 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine?
The canonical SMILES for 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine is CC(C)[Si](OC1(N)C=CCCC1c1cc(F)c(F)cc1F)(C(C)C)C(C)C.
What is the InChIKey of 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine?
The InChIKey is RZIATWLTFCNAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NOSi/c1-13(2)27(14(3)4,15(5)6)26-21(25)10-8-7-9-17(21)16-11-19(23)20(24)12-18(16)22/h8,10-15,17H,7,9,25H2,1-6H3.
What are the key properties of 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine?
6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine has a molecular weight of 399.57 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4,5-trifluorophenyl)-1-tri(propan-2-yl)silyloxycyclohex-2-en-1-amine is sourced from PubChem (CID 68973595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).