[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide

C26H23BF9O- — CID 174061597

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
SMILESCc1ccc([B-](OC(C)C)(c2cc(C)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H23BF9O/c1-15(2)37-27(21-7-5-16(3)6-8-21,22-10-17(4)9-18(12-22)24(28,29)30)23-13-19(25(31,32)33)11-20(14-23)26(34,35)36/h5-15H,1-4H3/q-1
InChIKeyBUNWDDHFPDGLJS-UHFFFAOYSA-N
MW533.26 g/mol
LogP6.75
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide

[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide (PubChem CID 174061597) has the molecular formula C26H23BF9O- and a molecular weight of 533.26 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
PubChem CID174061597
Molecular FormulaC26H23BF9O-
Molecular Weight533.26 g/mol
Exact Mass533.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
SMILESCc1ccc([B-](OC(C)C)(c2cc(C)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H23BF9O/c1-15(2)37-27(21-7-5-16(3)6-8-21,22-10-17(4)9-18(12-22)24(28,29)30)23-13-19(25(31,32)33)11-20(14-23)26(34,35)36/h5-15H,1-4H3/q-1
InChIKeyBUNWDDHFPDGLJS-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.26
LogP ≤ 56.75
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

tris[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyboranuide
CID 162526434
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 158976009
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
CID 158369663
9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene
CID 166974251
[3,5-bis(trifluoromethyl)phenyl]-[2-methyl-5-(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(oxolan-1-ium-1-yl)boranuide
CID 160573614
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide (CID 174061597) is [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide is Cc1ccc([B-](OC(C)C)(c2cc(C)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
The InChIKey is BUNWDDHFPDGLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BF9O/c1-15(2)37-27(21-7-5-16(3)6-8-21,22-10-17(4)9-18(12-22)24(28,29)30)23-13-19(25(31,32)33)11-20(14-23)26(34,35)36/h5-15H,1-4H3/q-1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide?
[3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide has a molecular weight of 533.26 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(4-methylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]-propan-2-yloxyboranuide is sourced from PubChem (CID 174061597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).