potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide

C15H14BF3KNO2 — CID 163199251

IUPACpotassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
SMILESCc1cc(NC(=O)OCc2ccccc2)ccc1[B-](F)(F)F.[K+]
InChIInChI=1S/C15H14BF3NO2.K/c1-11-9-13(7-8-14(11)16(17,18)19)20-15(21)22-10-12-5-3-2-4-6-12;/h2-9H,10H2,1H3,(H,20,21);/q-1;+1
InChIKeyRUAOFFHTTXBCCU-UHFFFAOYSA-N
MW347.19 g/mol
LogP0.80
Rot. Bonds4

About potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide

potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide (PubChem CID 163199251) has the molecular formula C15H14BF3KNO2 and a molecular weight of 347.19 g/mol. Its IUPAC name is potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
PubChem CID163199251
Molecular FormulaC15H14BF3KNO2
Molecular Weight347.19 g/mol
Exact Mass347.07
IUPAC Namepotassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
SMILESCc1cc(NC(=O)OCc2ccccc2)ccc1[B-](F)(F)F.[K+]
InChIInChI=1S/C15H14BF3NO2.K/c1-11-9-13(7-8-14(11)16(17,18)19)20-15(21)22-10-12-5-3-2-4-6-12;/h2-9H,10H2,1H3,(H,20,21);/q-1;+1
InChIKeyRUAOFFHTTXBCCU-UHFFFAOYSA-N
XLogP0.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 50.80
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

benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
3-cyano-3-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]butanoic acid
CID 118276947
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide?
The IUPAC name of potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide (CID 163199251) is potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide.
What is the SMILES notation for potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide?
The canonical SMILES for potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide is Cc1cc(NC(=O)OCc2ccccc2)ccc1[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide?
The InChIKey is RUAOFFHTTXBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BF3NO2.K/c1-11-9-13(7-8-14(11)16(17,18)19)20-15(21)22-10-12-5-3-2-4-6-12;/h2-9H,10H2,1H3,(H,20,21);/q-1;+1.
What are the key properties of potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide?
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide has a molecular weight of 347.19 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide is sourced from PubChem (CID 163199251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).