N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine

C24H24BF3N2O2 — CID 102292282

IUPACN-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine
SMILESCN(CCCCCCc1ccc2c(c1)OB(c1c(F)cc(F)cc1F)O2)c1ccncc1
InChIInChI=1S/C24H24BF3N2O2/c1-30(19-9-11-29-12-10-19)13-5-3-2-4-6-17-7-8-22-23(14-17)32-25(31-22)24-20(27)15-18(26)16-21(24)28/h7-12,14-16H,2-6,13H2,1H3
InChIKeyQCAODEYQBYPBGH-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.90
Rot. Bonds9

About N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine

N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine (PubChem CID 102292282) has the molecular formula C24H24BF3N2O2 and a molecular weight of 440.27 g/mol. Its IUPAC name is N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine
PubChem CID102292282
Molecular FormulaC24H24BF3N2O2
Molecular Weight440.27 g/mol
Exact Mass440.19
IUPAC NameN-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine
SMILESCN(CCCCCCc1ccc2c(c1)OB(c1c(F)cc(F)cc1F)O2)c1ccncc1
InChIInChI=1S/C24H24BF3N2O2/c1-30(19-9-11-29-12-10-19)13-5-3-2-4-6-17-7-8-22-23(14-17)32-25(31-22)24-20(27)15-18(26)16-21(24)28/h7-12,14-16H,2-6,13H2,1H3
InChIKeyQCAODEYQBYPBGH-UHFFFAOYSA-N
XLogP4.90
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(R)-(2,3,4,5,6-pentafluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]silane
CID 139159122
1-[4-(4-fluorophenyl)phenoxy]-N,N-dimethylpyridin-1-ium-4-amine
CID 57776567
4-[2-[Methyl(pyridin-4-yl)amino]ethyl]benzene-1,2-diol
CID 53308664
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056882
(2R)-3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 25805205
(2S)-3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 25805207
3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 43817940
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159120
[(R)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159121
1,2-difluoro-4-methylbenzene;N-(3-ethenyl-4-pyridinyl)propan-2-imine;4-methylphenol
CID 144005120
N,N-diethyl-2-methylpyridin-4-amine;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-3-methylbenzene
CID 144620445
3'-Tert-butylspiro[3-aza-1-azonia-2-boranuidatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,8,10,12-hexaene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-9-carbonitrile
CID 145088993

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine?
The IUPAC name of N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine (CID 102292282) is N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine.
What is the SMILES notation for N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine?
The canonical SMILES for N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine is CN(CCCCCCc1ccc2c(c1)OB(c1c(F)cc(F)cc1F)O2)c1ccncc1.
What is the InChIKey of N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine?
The InChIKey is QCAODEYQBYPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BF3N2O2/c1-30(19-9-11-29-12-10-19)13-5-3-2-4-6-17-7-8-22-23(14-17)32-25(31-22)24-20(27)15-18(26)16-21(24)28/h7-12,14-16H,2-6,13H2,1H3.
What are the key properties of N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine?
N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine has a molecular weight of 440.27 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[6-[2-(2,4,6-trifluorophenyl)-1,3,2-benzodioxaborol-5-yl]hexyl]pyridin-4-amine is sourced from PubChem (CID 102292282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).