1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid

C26H23BClF3O2 — CID 158474582

IUPAC1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid
SMILESCc1ccc(-c2ccccc2)cc1.FC(F)(F)c1ccc(Cl)cc1.OB(O)c1ccccc1
InChIInChI=1S/C13H12.C7H4ClF3.C6H7BO2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;8-6-3-1-5(2-4-6)7(9,10)11;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;1-4H;1-5,8-9H
InChIKeyHGTVKLQPHWSGMX-UHFFFAOYSA-N
MW470.73 g/mol
LogP6.39
Rot. Bonds2

About 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid

1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid (PubChem CID 158474582) has the molecular formula C26H23BClF3O2 and a molecular weight of 470.73 g/mol. Its IUPAC name is 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid.

Molecular Properties

Compound Name1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid
PubChem CID158474582
Molecular FormulaC26H23BClF3O2
Molecular Weight470.73 g/mol
Exact Mass470.14
IUPAC Name1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid
SMILESCc1ccc(-c2ccccc2)cc1.FC(F)(F)c1ccc(Cl)cc1.OB(O)c1ccccc1
InChIInChI=1S/C13H12.C7H4ClF3.C6H7BO2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;8-6-3-1-5(2-4-6)7(9,10)11;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;1-4H;1-5,8-9H
InChIKeyHGTVKLQPHWSGMX-UHFFFAOYSA-N
XLogP6.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid?
The IUPAC name of 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid (CID 158474582) is 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid.
What is the SMILES notation for 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid?
The canonical SMILES for 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid is Cc1ccc(-c2ccccc2)cc1.FC(F)(F)c1ccc(Cl)cc1.OB(O)c1ccccc1.
What is the InChIKey of 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid?
The InChIKey is HGTVKLQPHWSGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C7H4ClF3.C6H7BO2/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;8-6-3-1-5(2-4-6)7(9,10)11;8-7(9)6-4-2-1-3-5-6/h2-10H,1H3;1-4H;1-5,8-9H.
What are the key properties of 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid?
1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid has a molecular weight of 470.73 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid is sourced from PubChem (CID 158474582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).