[3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide

C20H7BF13- — CID 162180595

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1cc([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H7BF13/c1-5-2-6(20(32,33)34)4-7(3-5)21(8-10(22)14(26)18(30)15(27)11(8)23)9-12(24)16(28)19(31)17(29)13(9)25/h2-4,21H,1H3/q-1
InChIKeyMYYAPSRHFVLTOG-UHFFFAOYSA-N
MW505.06 g/mol
LogP4.65
Rot. Bonds3

About [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide

[3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 162180595) has the molecular formula C20H7BF13- and a molecular weight of 505.06 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID162180595
Molecular FormulaC20H7BF13-
Molecular Weight505.06 g/mol
Exact Mass505.04
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCc1cc([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H7BF13/c1-5-2-6(20(32,33)34)4-7(3-5)21(8-10(22)14(26)18(30)15(27)11(8)23)9-12(24)16(28)19(31)17(29)13(9)25/h2-4,21H,1H3/q-1
InChIKeyMYYAPSRHFVLTOG-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.06
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

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Related Compounds

methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
CID 158369663
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene
CID 166974251
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603392
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
1-methyl-3,5-bis(trifluoromethyl)benzene;propane;prop-1-ene
CID 145201590
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
CID 156527532
1-fluoro-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]benzene
CID 152897168
1-methyl-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)benzene
CID 139526492
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 162180595) is [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1cc([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is MYYAPSRHFVLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7BF13/c1-5-2-6(20(32,33)34)4-7(3-5)21(8-10(22)14(26)18(30)15(27)11(8)23)9-12(24)16(28)19(31)17(29)13(9)25/h2-4,21H,1H3/q-1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
[3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 505.06 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(trifluoromethyl)phenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 162180595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).