tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate

C18H25BF3NO4 — CID 56973310

IUPACtert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BF3NO4/c1-15(2,3)25-14(24)23-13-10-11(18(20,21)22)8-9-12(13)19-26-16(4,5)17(6,7)27-19/h8-10H,1-7H3,(H,23,24)
InChIKeySFEVJBTUEDWYNM-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 56973310) has the molecular formula C18H25BF3NO4 and a molecular weight of 387.21 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID56973310
Molecular FormulaC18H25BF3NO4
Molecular Weight387.21 g/mol
Exact Mass387.18
IUPAC Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BF3NO4/c1-15(2,3)25-14(24)23-13-10-11(18(20,21)22)8-9-12(13)19-26-16(4,5)17(6,7)27-19/h8-10H,1-7H3,(H,23,24)
InChIKeySFEVJBTUEDWYNM-UHFFFAOYSA-N
XLogP4.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444
tert-butyl N-[2-fluoro-3-(2-fluorophenoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164506
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123924545
tert-butyl N-[5-ethyl-1-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
CID 170902892
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 146026892
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 56973310) is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SFEVJBTUEDWYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF3NO4/c1-15(2,3)25-14(24)23-13-10-11(18(20,21)22)8-9-12(13)19-26-16(4,5)17(6,7)27-19/h8-10H,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 387.21 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 56973310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).