[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide

C10H11BF3N2- — CID 55233978

IUPAC[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
SMILESN#CCCN(C[B-](F)(F)F)c1ccccc1
InChIInChI=1S/C10H11BF3N2/c12-11(13,14)9-16(8-4-7-15)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2/q-1
InChIKeyPMGVYAZVWUHHKO-UHFFFAOYSA-N
MW227.02 g/mol
LogP2.79
Rot. Bonds5

About [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide

[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide (PubChem CID 55233978) has the molecular formula C10H11BF3N2- and a molecular weight of 227.02 g/mol. Its IUPAC name is [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
PubChem CID55233978
Molecular FormulaC10H11BF3N2-
Molecular Weight227.02 g/mol
Exact Mass227.10
IUPAC Name[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
SMILESN#CCCN(C[B-](F)(F)F)c1ccccc1
InChIInChI=1S/C10H11BF3N2/c12-11(13,14)9-16(8-4-7-15)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2/q-1
InChIKeyPMGVYAZVWUHHKO-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.02
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488
3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile
CID 60679700
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
3-(N-hept-6-enylanilino)propanenitrile
CID 107007214

Frequently Asked Questions

What is the IUPAC name of [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide?
The IUPAC name of [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide (CID 55233978) is [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide.
What is the SMILES notation for [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide?
The canonical SMILES for [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide is N#CCCN(C[B-](F)(F)F)c1ccccc1.
What is the InChIKey of [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide?
The InChIKey is PMGVYAZVWUHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF3N2/c12-11(13,14)9-16(8-4-7-15)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2/q-1.
What are the key properties of [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide?
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide has a molecular weight of 227.02 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide is sourced from PubChem (CID 55233978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).