tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane

C16H20BClF3NSi — CID 122211913

IUPACtert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)N1C=CC=C(c2cc(F)c(F)c(F)c2)B1Cl
InChIInChI=1S/C16H20BClF3NSi/c1-16(2,3)23(4,5)22-8-6-7-12(17(22)18)11-9-13(19)15(21)14(20)10-11/h6-10H,1-5H3
InChIKeyAEDDOBKVRQQJQR-UHFFFAOYSA-N
MW357.69 g/mol
LogP5.59
Rot. Bonds2

About tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane

tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane (PubChem CID 122211913) has the molecular formula C16H20BClF3NSi and a molecular weight of 357.69 g/mol. Its IUPAC name is tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane
PubChem CID122211913
Molecular FormulaC16H20BClF3NSi
Molecular Weight357.69 g/mol
Exact Mass357.11
IUPAC Nametert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)N1C=CC=C(c2cc(F)c(F)c(F)c2)B1Cl
InChIInChI=1S/C16H20BClF3NSi/c1-16(2,3)23(4,5)22-8-6-7-12(17(22)18)11-9-13(19)15(21)14(20)10-11/h6-10H,1-5H3
InChIKeyAEDDOBKVRQQJQR-UHFFFAOYSA-N
XLogP5.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.69
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl-dimethyl-[2-methyl-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]silane
CID 157806001
Tert-butyl-dimethyl-[2-[4-(trifluoromethyl)phenyl]azaborinin-1-yl]silane
CID 162411387
Tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane
CID 58120662
CID 148840635
CID 148840635
Tert-butyl-dimethyl-[2-methyl-3-(1-phenylethenyl)azaborinin-1-yl]silane
CID 152885915
CID 157467328
CID 157467328
CID 160223914
CID 160223914
1,2-Dimethyl-3-(3,4,5-trifluorophenyl)azaborinine
CID 162269597
(1E,3E)-4-phenyl-N,N-bis(trimethylsilyl)buta-1,3-dien-1-amine
CID 13332929
Tert-butyl-[2-chloro-3-(1-phenylethenyl)azaborinin-1-yl]-dimethylsilane
CID 122211907
1-(t-Butyldimethylsilyl)-2-mesityl-1,2-dihydro-1,2-azaborinine
CID 146168317
(2-Benzyl-3-bromoazaborinin-1-yl)-tert-butyl-dimethylsilane
CID 162411388

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane?
The IUPAC name of tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane (CID 122211913) is tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane is CC(C)(C)[Si](C)(C)N1C=CC=C(c2cc(F)c(F)c(F)c2)B1Cl.
What is the InChIKey of tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane?
The InChIKey is AEDDOBKVRQQJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClF3NSi/c1-16(2,3)23(4,5)22-8-6-7-12(17(22)18)11-9-13(19)15(21)14(20)10-11/h6-10H,1-5H3.
What are the key properties of tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane?
tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane has a molecular weight of 357.69 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-chloro-3-(3,4,5-trifluorophenyl)azaborinin-1-yl]-dimethylsilane is sourced from PubChem (CID 122211913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).