1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea

C21H24BF3N2O3 — CID 68812082

IUPAC1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24BF3N2O3/c1-19(2)20(3,4)30-22(29-19)15-9-11-16(12-10-15)26-18(28)27(5)17-8-6-7-14(13-17)21(23,24)25/h6-13H,1-5H3,(H,26,28)
InChIKeyOGABXUHLQDGQCD-UHFFFAOYSA-N
MW420.24 g/mol
LogP4.67
Rot. Bonds3

About 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea

1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68812082) has the molecular formula C21H24BF3N2O3 and a molecular weight of 420.24 g/mol. Its IUPAC name is 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID68812082
Molecular FormulaC21H24BF3N2O3
Molecular Weight420.24 g/mol
Exact Mass420.18
IUPAC Name1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24BF3N2O3/c1-19(2)20(3,4)30-22(29-19)15-9-11-16(12-10-15)26-18(28)27(5)17-8-6-7-14(13-17)21(23,24)25/h6-13H,1-5H3,(H,26,28)
InChIKeyOGABXUHLQDGQCD-UHFFFAOYSA-N
XLogP4.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
CID 140866718
1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 24989411
4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
CID 145112478
1-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599775
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
3,5-dichloro-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1475846
N,N'-dimethyl-N,N'-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tridecanediamide
CID 177441110
ethane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
CID 155732749
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 68812082) is 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea is CN(C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OGABXUHLQDGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3N2O3/c1-19(2)20(3,4)30-22(29-19)15-9-11-16(12-10-15)26-18(28)27(5)17-8-6-7-14(13-17)21(23,24)25/h6-13H,1-5H3,(H,26,28).
What are the key properties of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 420.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68812082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).