ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate

C16H29F2N3O2Si — CID 165138553

IUPACethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc([Si](C(C)C)(C(C)C)C(C)C)c1C(F)F
InChIInChI=1S/C16H29F2N3O2Si/c1-8-23-13(22)9-21-14(15(17)18)16(19-20-21)24(10(2)3,11(4)5)12(6)7/h10-12,15H,8-9H2,1-7H3
InChIKeyJNSRPEHXDQYAEP-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.66
Rot. Bonds8

About ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate

ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate (PubChem CID 165138553) has the molecular formula C16H29F2N3O2Si and a molecular weight of 361.51 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate
PubChem CID165138553
Molecular FormulaC16H29F2N3O2Si
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Nameethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc([Si](C(C)C)(C(C)C)C(C)C)c1C(F)F
InChIInChI=1S/C16H29F2N3O2Si/c1-8-23-13(22)9-21-14(15(17)18)16(19-20-21)24(10(2)3,11(4)5)12(6)7/h10-12,15H,8-9H2,1-7H3
InChIKeyJNSRPEHXDQYAEP-UHFFFAOYSA-N
XLogP3.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate (CID 165138553) is ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate is CCOC(=O)Cn1nnc([Si](C(C)C)(C(C)C)C(C)C)c1C(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate?
The InChIKey is JNSRPEHXDQYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2N3O2Si/c1-8-23-13(22)9-21-14(15(17)18)16(19-20-21)24(10(2)3,11(4)5)12(6)7/h10-12,15H,8-9H2,1-7H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate?
ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate has a molecular weight of 361.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-4-tri(propan-2-yl)silyltriazol-1-yl]acetate is sourced from PubChem (CID 165138553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).