tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide

C27H16BF18O- — CID 162526434

IUPACtris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
SMILESCC(C)O[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16BF18O/c1-12(2)47-28(19-6-13(22(29,30)31)3-14(7-19)23(32,33)34,20-8-15(24(35,36)37)4-16(9-20)25(38,39)40)21-10-17(26(41,42)43)5-18(11-21)27(44,45)46/h3-12H,1-2H3/q-1
InChIKeyVRAMVYZJWBNYOS-UHFFFAOYSA-N
MW709.20 g/mol
LogP9.19
Rot. Bonds5

About tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide

tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide (PubChem CID 162526434) has the molecular formula C27H16BF18O- and a molecular weight of 709.20 g/mol. Its IUPAC name is tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide.

Molecular Properties

Compound Nametris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
PubChem CID162526434
Molecular FormulaC27H16BF18O-
Molecular Weight709.20 g/mol
Exact Mass709.10
IUPAC Nametris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
SMILESCC(C)O[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16BF18O/c1-12(2)47-28(19-6-13(22(29,30)31)3-14(7-19)23(32,33)34,20-8-15(24(35,36)37)4-16(9-20)25(38,39)40)21-10-17(26(41,42)43)5-18(11-21)27(44,45)46/h3-12H,1-2H3/q-1
InChIKeyVRAMVYZJWBNYOS-UHFFFAOYSA-N
XLogP9.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
CID 174061597
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 142545368
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide
CID 23686146
bis[3,5-bis(trifluoromethyl)phenyl]-dimethylstannane
CID 171930237
[3,5-bis(trifluoromethyl)phenyl]-trimethylstannane
CID 14523014
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
CID 139203643
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
1-methoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732149

Frequently Asked Questions

What is the IUPAC name of tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
The IUPAC name of tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide (CID 162526434) is tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide.
What is the SMILES notation for tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
The canonical SMILES for tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide is CC(C)O[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
The InChIKey is VRAMVYZJWBNYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BF18O/c1-12(2)47-28(19-6-13(22(29,30)31)3-14(7-19)23(32,33)34,20-8-15(24(35,36)37)4-16(9-20)25(38,39)40)21-10-17(26(41,42)43)5-18(11-21)27(44,45)46/h3-12H,1-2H3/q-1.
What are the key properties of tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide has a molecular weight of 709.20 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide is sourced from PubChem (CID 162526434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).