[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate

C24H29F3O2Si — CID 123144453

IUPAC[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate
SMILESCC(C)CC[SiH]1CCC(c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H29F3O2Si/c1-17(2)11-14-30-15-12-19(13-16-30)18-3-5-20(6-4-18)23(28)29-22-9-7-21(8-10-22)24(25,26)27/h3-10,17,19,30H,11-16H2,1-2H3
InChIKeyAJQOJDLZICICNB-UHFFFAOYSA-N
MW434.57 g/mol
LogP7.08
Rot. Bonds6

About [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate

[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate (PubChem CID 123144453) has the molecular formula C24H29F3O2Si and a molecular weight of 434.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate
PubChem CID123144453
Molecular FormulaC24H29F3O2Si
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate
SMILESCC(C)CC[SiH]1CCC(c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H29F3O2Si/c1-17(2)11-14-30-15-12-19(13-16-30)18-3-5-20(6-4-18)23(28)29-22-9-7-21(8-10-22)24(25,26)27/h3-10,17,19,30H,11-16H2,1-2H3
InChIKeyAJQOJDLZICICNB-UHFFFAOYSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 123910235
[4-[1-(3-chloropropyl)silinan-4-yl]phenyl] 4-(fluoromethoxy)benzoate
CID 123696162
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
CID 88523492
[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 24829052
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334645

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate (CID 123144453) is [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate is CC(C)CC[SiH]1CCC(c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate?
The InChIKey is AJQOJDLZICICNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O2Si/c1-17(2)11-14-30-15-12-19(13-16-30)18-3-5-20(6-4-18)23(28)29-22-9-7-21(8-10-22)24(25,26)27/h3-10,17,19,30H,11-16H2,1-2H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate?
[4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate has a molecular weight of 434.57 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-[1-(3-methylbutyl)silinan-4-yl]benzoate is sourced from PubChem (CID 123144453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).