[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide

C26H21BF3- — CID 158071120

IUPAC[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
SMILESCc1cc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H21BF3/c1-20-17-21(26(28,29)30)19-25(18-20)27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,1H3/q-1
InChIKeyALNNCSKFAWHAHC-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.39
Rot. Bonds4

About [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide

[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide (PubChem CID 158071120) has the molecular formula C26H21BF3- and a molecular weight of 401.26 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide.

Molecular Properties

Compound Name[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
PubChem CID158071120
Molecular FormulaC26H21BF3-
Molecular Weight401.26 g/mol
Exact Mass401.17
IUPAC Name[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
SMILESCc1cc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H21BF3/c1-20-17-21(26(28,29)30)19-25(18-20)27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,1H3/q-1
InChIKeyALNNCSKFAWHAHC-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18783224
(3,5-ditert-butylphenyl)-triphenylboranuide
CID 140663046
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
bis([(1R)-1-phenylethyl]azanium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
CID 139203643
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
CID 139748315
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
1-benzyl-2-methylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731969
1-[(2-methylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731021

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide?
The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide (CID 158071120) is [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide.
What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide?
The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide is Cc1cc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide?
The InChIKey is ALNNCSKFAWHAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BF3/c1-20-17-21(26(28,29)30)19-25(18-20)27(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,1H3/q-1.
What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide?
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide has a molecular weight of 401.26 g/mol, XLogP of 4.39, 4 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]-triphenylboranuide is sourced from PubChem (CID 158071120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).