potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide

C12H16BF3KNO2 — CID 171374143

IUPACpotassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
SMILESCC(C)(C)OC(=O)Nc1cccc(C[B-](F)(F)F)c1.[K+]
InChIInChI=1S/C12H16BF3NO2.K/c1-12(2,3)19-11(18)17-10-6-4-5-9(7-10)8-13(14,15)16;/h4-7H,8H2,1-3H3,(H,17,18);/q-1;+1
InChIKeyJSJZUEMTJWBPPJ-UHFFFAOYSA-N
MW313.17 g/mol
LogP0.97
Rot. Bonds3

About potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide

potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide (PubChem CID 171374143) has the molecular formula C12H16BF3KNO2 and a molecular weight of 313.17 g/mol. Its IUPAC name is potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
PubChem CID171374143
Molecular FormulaC12H16BF3KNO2
Molecular Weight313.17 g/mol
Exact Mass313.09
IUPAC Namepotassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
SMILESCC(C)(C)OC(=O)Nc1cccc(C[B-](F)(F)F)c1.[K+]
InChIInChI=1S/C12H16BF3NO2.K/c1-12(2,3)19-11(18)17-10-6-4-5-9(7-10)8-13(14,15)16;/h4-7H,8H2,1-3H3,(H,17,18);/q-1;+1
InChIKeyJSJZUEMTJWBPPJ-UHFFFAOYSA-N
XLogP0.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
CID 91307335
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide?
The IUPAC name of potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide (CID 171374143) is potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide?
The canonical SMILES for potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide is CC(C)(C)OC(=O)Nc1cccc(C[B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide?
The InChIKey is JSJZUEMTJWBPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3NO2.K/c1-12(2,3)19-11(18)17-10-6-4-5-9(7-10)8-13(14,15)16;/h4-7H,8H2,1-3H3,(H,17,18);/q-1;+1.
What are the key properties of potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide?
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide has a molecular weight of 313.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide is sourced from PubChem (CID 171374143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).