butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide

C32H60BF4N — CID 22637978

IUPACbutyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide
SMILESCCCCC[B-](CCCCC)(CCCCC)CCCCC.CCCC[NH+](C)c1c(F)c(C)c(F)c(F)c1F
InChIInChI=1S/C20H44B.C12H15F4N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;1-4-5-6-17(3)12-9(14)7(2)8(13)10(15)11(12)16/h5-20H2,1-4H3;4-6H2,1-3H3/q-1;/p+1
InChIKeyRBFNLNPIMBKNSA-UHFFFAOYSA-O
MW545.64 g/mol
LogP10.69
Rot. Bonds20

About butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide

butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide (PubChem CID 22637978) has the molecular formula C32H60BF4N and a molecular weight of 545.64 g/mol. Its IUPAC name is butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide.

Molecular Properties

Compound Namebutyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide
PubChem CID22637978
Molecular FormulaC32H60BF4N
Molecular Weight545.64 g/mol
Exact Mass545.48
IUPAC Namebutyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide
SMILESCCCCC[B-](CCCCC)(CCCCC)CCCCC.CCCC[NH+](C)c1c(F)c(C)c(F)c(F)c1F
InChIInChI=1S/C20H44B.C12H15F4N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;1-4-5-6-17(3)12-9(14)7(2)8(13)10(15)11(12)16/h5-20H2,1-4H3;4-6H2,1-3H3/q-1;/p+1
InChIKeyRBFNLNPIMBKNSA-UHFFFAOYSA-O
XLogP10.69
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 510.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide
CID 22638147
1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide
CID 18388719
ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
CID 22637912
di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23295666
bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane
CID 141074915
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
2,3,4,6-tetrafluoro-5-methyl-N,N-dipropylaniline
CID 22637585
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
1,3-difluoro-2,5-dimethylbenzene;hexane
CID 144528127
3-butyl-1,2,4,5-tetrafluorobenzene-6-ide;1,2,4,5-tetrafluoro-3-methylbenzene-6-ide;tungsten(2+)
CID 58185849
tris(butan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
CID 87559754

Frequently Asked Questions

What is the IUPAC name of butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide?
The IUPAC name of butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide (CID 22637978) is butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide.
What is the SMILES notation for butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide?
The canonical SMILES for butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide is CCCCC[B-](CCCCC)(CCCCC)CCCCC.CCCC[NH+](C)c1c(F)c(C)c(F)c(F)c1F.
What is the InChIKey of butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide?
The InChIKey is RBFNLNPIMBKNSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H44B.C12H15F4N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;1-4-5-6-17(3)12-9(14)7(2)8(13)10(15)11(12)16/h5-20H2,1-4H3;4-6H2,1-3H3/q-1;/p+1.
What are the key properties of butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide?
butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide has a molecular weight of 545.64 g/mol, XLogP of 10.69, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide is sourced from PubChem (CID 22637978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).