trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide

C7H14BF3NO2- — CID 142378146

IUPACtrifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide
SMILESCC(C)COC(=O)NCC[B-](F)(F)F
InChIInChI=1S/C7H14BF3NO2/c1-6(2)5-14-7(13)12-4-3-8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)/q-1
InChIKeyWQHQDLJPMHSAOK-UHFFFAOYSA-N
MW212.00 g/mol
LogP2.22
Rot. Bonds5

About trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide

trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide (PubChem CID 142378146) has the molecular formula C7H14BF3NO2- and a molecular weight of 212.00 g/mol. Its IUPAC name is trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide
PubChem CID142378146
Molecular FormulaC7H14BF3NO2-
Molecular Weight212.00 g/mol
Exact Mass212.11
IUPAC Nametrifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide
SMILESCC(C)COC(=O)NCC[B-](F)(F)F
InChIInChI=1S/C7H14BF3NO2/c1-6(2)5-14-7(13)12-4-3-8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)/q-1
InChIKeyWQHQDLJPMHSAOK-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.00
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
2-methylpropyl N-[2-(methylamino)ethyl]carbamate
CID 62658921
2-methylpropyl N-[3-(methylamino)propyl]carbamate
CID 43602360
2-methylpropyl N-(2-hydroxypropyl)carbamate
CID 43427881
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840
2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
CID 108574950
2-methylpropyl N-(2,2-dimethylpropyl)carbamate
CID 88893905
2-methylpropyl N-hydroxycarbamate
CID 22467
2-methylpropyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 134572737
2-methylpropyl N-(3-amino-2-methylpropyl)carbamate
CID 62665542
2-methylpropyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 106169028
2-methylpropyl N-[2-[(2-methylbenzoyl)amino]ethyl]carbamate
CID 108574788

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide?
The IUPAC name of trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide (CID 142378146) is trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide.
What is the SMILES notation for trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide?
The canonical SMILES for trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide is CC(C)COC(=O)NCC[B-](F)(F)F.
What is the InChIKey of trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide?
The InChIKey is WQHQDLJPMHSAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BF3NO2/c1-6(2)5-14-7(13)12-4-3-8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)/q-1.
What are the key properties of trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide?
trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide has a molecular weight of 212.00 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-(2-methylpropoxycarbonylamino)ethyl]boranuide is sourced from PubChem (CID 142378146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).