3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide

C13H18BF3N- — CID 106746128

IUPAC3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(CCCC)c1ccccc1)[B-](F)(F)F
InChIInChI=1S/C13H18BF3N/c1-3-4-10-18(11-12(2)14(15,16)17)13-8-6-5-7-9-13/h5-9H,2-4,10-11H2,1H3/q-1
InChIKeyYLKBBVCWFRJDBG-UHFFFAOYSA-N
MW256.10 g/mol
LogP4.24
Rot. Bonds7

About 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide

3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746128) has the molecular formula C13H18BF3N- and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746128
Molecular FormulaC13H18BF3N-
Molecular Weight256.10 g/mol
Exact Mass256.15
IUPAC Name3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(CCCC)c1ccccc1)[B-](F)(F)F
InChIInChI=1S/C13H18BF3N/c1-3-4-10-18(11-12(2)14(15,16)17)13-8-6-5-7-9-13/h5-9H,2-4,10-11H2,1H3/q-1
InChIKeyYLKBBVCWFRJDBG-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide 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

potassium trifluoro-[3-(N-methylanilino)prop-1-en-2-yl]boranuide
CID 106745548
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
N,N-dibutylaniline;perchloric acid
CID 71443116
N-(fluoromethyl)-N-hexylaniline
CID 22637345
1-(N-butylanilino)butan-2-ol
CID 63102235
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
potassium 3-(N-ethyl-3-methylanilino)prop-1-en-2-yl-trifluoroboranuide
CID 106745772
2-(N-butylanilino)-1-(3-chlorophenyl)ethanone
CID 64585605
2-(N-butylanilino)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 64584824
2-(carboxymethoxy)acetic acid;N,N-dibutylaniline
CID 160531229
3-(N-butylanilino)propanamide
CID 63172183

Frequently Asked Questions

What is the IUPAC name of 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide (CID 106746128) is 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide is C=C(CN(CCCC)c1ccccc1)[B-](F)(F)F.
What is the InChIKey of 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is YLKBBVCWFRJDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF3N/c1-3-4-10-18(11-12(2)14(15,16)17)13-8-6-5-7-9-13/h5-9H,2-4,10-11H2,1H3/q-1.
What are the key properties of 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide?
3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 256.10 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butylanilino)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).