[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid

C21H23B2ClF4N2O5 — CID 91387957

IUPAC[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid
SMILESCc1cc(NC(=O)N(B(O)O)c2cc(C(F)(F)F)ccc2Cl)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H23B2ClF4N2O5/c1-11-8-16(15(25)10-13(11)22-34-19(2,3)20(4,5)35-22)29-18(31)30(23(32)33)17-9-12(21(26,27)28)6-7-14(17)24/h6-10,32-33H,1-5H3,(H,29,31)
InChIKeyFGIRTFAZQSDWJO-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.11
Rot. Bonds4

About [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid

[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid (PubChem CID 91387957) has the molecular formula C21H23B2ClF4N2O5 and a molecular weight of 516.49 g/mol. Its IUPAC name is [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid.

Molecular Properties

Compound Name[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid
PubChem CID91387957
Molecular FormulaC21H23B2ClF4N2O5
Molecular Weight516.49 g/mol
Exact Mass516.14
IUPAC Name[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid
SMILESCc1cc(NC(=O)N(B(O)O)c2cc(C(F)(F)F)ccc2Cl)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H23B2ClF4N2O5/c1-11-8-16(15(25)10-13(11)22-34-19(2,3)20(4,5)35-22)29-18(31)30(23(32)33)17-9-12(21(26,27)28)6-7-14(17)24/h6-10,32-33H,1-5H3,(H,29,31)
InChIKeyFGIRTFAZQSDWJO-UHFFFAOYSA-N
XLogP4.11
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 59232193
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 169075272
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 162764941
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 163894758
2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905762
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
CID 66607574
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 143845435

Frequently Asked Questions

What is the IUPAC name of [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid?
The IUPAC name of [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid (CID 91387957) is [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid.
What is the SMILES notation for [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid?
The canonical SMILES for [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid is Cc1cc(NC(=O)N(B(O)O)c2cc(C(F)(F)F)ccc2Cl)c(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid?
The InChIKey is FGIRTFAZQSDWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23B2ClF4N2O5/c1-11-8-16(15(25)10-13(11)22-34-19(2,3)20(4,5)35-22)29-18(31)30(23(32)33)17-9-12(21(26,27)28)6-7-14(17)24/h6-10,32-33H,1-5H3,(H,29,31).
What are the key properties of [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid?
[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid has a molecular weight of 516.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid is sourced from PubChem (CID 91387957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).