1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine

C28H33BF3NO3S — CID 142450924

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
SMILESCc1cc(C)c(SN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C28H33BF3NO3S/c1-18-14-19(2)25(20(3)15-18)37-33(17-23-12-13-24(34-23)28(30,31)32)16-21-8-10-22(11-9-21)29-35-26(4,5)27(6,7)36-29/h8-15H,16-17H2,1-7H3
InChIKeyQULXHFCMNQILID-UHFFFAOYSA-N
MW531.45 g/mol
LogP7.23
Rot. Bonds7

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine (PubChem CID 142450924) has the molecular formula C28H33BF3NO3S and a molecular weight of 531.45 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
PubChem CID142450924
Molecular FormulaC28H33BF3NO3S
Molecular Weight531.45 g/mol
Exact Mass531.22
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
SMILESCc1cc(C)c(SN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C28H33BF3NO3S/c1-18-14-19(2)25(20(3)15-18)37-33(17-23-12-13-24(34-23)28(30,31)32)16-21-8-10-22(11-9-21)29-35-26(4,5)27(6,7)36-29/h8-15H,16-17H2,1-7H3
InChIKeyQULXHFCMNQILID-UHFFFAOYSA-N
XLogP7.23
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine (CID 142450924) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine is Cc1cc(C)c(SN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
The InChIKey is QULXHFCMNQILID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BF3NO3S/c1-18-14-19(2)25(20(3)15-18)37-33(17-23-12-13-24(34-23)28(30,31)32)16-21-8-10-22(11-9-21)29-35-26(4,5)27(6,7)36-29/h8-15H,16-17H2,1-7H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine has a molecular weight of 531.45 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine is sourced from PubChem (CID 142450924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).