tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane

C23H35F3Si — CID 166443262

IUPACtri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane
SMILESCCCCC(C#Cc1ccc(C(F)(F)F)cc1)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H35F3Si/c1-8-9-10-22(27(17(2)3,18(4)5)19(6)7)16-13-20-11-14-21(15-12-20)23(24,25)26/h11-12,14-15,17-19,22H,8-10H2,1-7H3
InChIKeyIYMHMVUYUMNMPH-UHFFFAOYSA-N
MW396.61 g/mol
LogP8.30
Rot. Bonds7

About tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane

tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane (PubChem CID 166443262) has the molecular formula C23H35F3Si and a molecular weight of 396.61 g/mol. Its IUPAC name is tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane
PubChem CID166443262
Molecular FormulaC23H35F3Si
Molecular Weight396.61 g/mol
Exact Mass396.25
IUPAC Nametri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane
SMILESCCCCC(C#Cc1ccc(C(F)(F)F)cc1)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H35F3Si/c1-8-9-10-22(27(17(2)3,18(4)5)19(6)7)16-13-20-11-14-21(15-12-20)23(24,25)26/h11-12,14-15,17-19,22H,8-10H2,1-7H3
InChIKeyIYMHMVUYUMNMPH-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane?
The IUPAC name of tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane (CID 166443262) is tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane.
What is the SMILES notation for tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane?
The canonical SMILES for tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane is CCCCC(C#Cc1ccc(C(F)(F)F)cc1)[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane?
The InChIKey is IYMHMVUYUMNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3Si/c1-8-9-10-22(27(17(2)3,18(4)5)19(6)7)16-13-20-11-14-21(15-12-20)23(24,25)26/h11-12,14-15,17-19,22H,8-10H2,1-7H3.
What are the key properties of tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane?
tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane has a molecular weight of 396.61 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane is sourced from PubChem (CID 166443262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).