trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide

C10H13BF3N2- — CID 106745744

IUPACtrifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)Cc1cccnc1)[B-](F)(F)F
InChIInChI=1S/C10H13BF3N2/c1-9(11(12,13)14)7-16(2)8-10-4-3-5-15-6-10/h3-6H,1,7-8H2,2H3/q-1
InChIKeyDFWJYRRAUNTNBA-UHFFFAOYSA-N
MW229.03 g/mol
LogP2.46
Rot. Bonds5

About trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide

trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide (PubChem CID 106745744) has the molecular formula C10H13BF3N2- and a molecular weight of 229.03 g/mol. Its IUPAC name is trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide
PubChem CID106745744
Molecular FormulaC10H13BF3N2-
Molecular Weight229.03 g/mol
Exact Mass229.11
IUPAC Nametrifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)Cc1cccnc1)[B-](F)(F)F
InChIInChI=1S/C10H13BF3N2/c1-9(11(12,13)14)7-16(2)8-10-4-3-5-15-6-10/h3-6H,1,7-8H2,2H3/q-1
InChIKeyDFWJYRRAUNTNBA-UHFFFAOYSA-N
XLogP2.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.03
LogP ≤ 52.46
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

potassium trifluoro-[3-[methyl(pyridin-4-ylmethyl)amino]prop-1-en-2-yl]boranuide
CID 106745747
1-(2-fluorophenyl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-one
CID 62052978
4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile
CID 117038514
3-N-methyl-3-N-(pyridin-3-ylmethyl)propane-1,2,3-triamine
CID 115119904
2-methyl-1-[methyl(pyridin-3-ylmethyl)amino]butan-2-ol
CID 114495365
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
CID 174532487
CID 174532487
N'-methyl-N'-(pyridin-3-ylmethyl)butane-1,4-diamine
CID 43563175
3-bromo-N-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 61286516
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664653
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide (CID 106745744) is trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide is C=C(CN(C)Cc1cccnc1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide?
The InChIKey is DFWJYRRAUNTNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BF3N2/c1-9(11(12,13)14)7-16(2)8-10-4-3-5-15-6-10/h3-6H,1,7-8H2,2H3/q-1.
What are the key properties of trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide?
trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide has a molecular weight of 229.03 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[methyl(pyridin-3-ylmethyl)amino]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106745744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).