4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C34H43BBr2F3N3O6 — CID 158333363

IUPAC4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1.Nc1ccc(Br)c(F)c1
InChIInChI=1S/C17H25BFNO4.C11H13BrFNO2.C6H5BrFN/c1-15(2,3)22-14(21)20-11-8-9-12(13(19)10-11)18-23-16(4,5)17(6,7)24-18;1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7;7-5-2-1-4(9)3-6(5)8/h8-10H,1-7H3,(H,20,21);4-6H,1-3H3,(H,14,15);1-3H,9H2
InChIKeyGQGXCICYHGMUHJ-UHFFFAOYSA-N
MW817.35 g/mol
LogP9.58
Rot. Bonds3

About 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 158333363) has the molecular formula C34H43BBr2F3N3O6 and a molecular weight of 817.35 g/mol. Its IUPAC name is 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID158333363
Molecular FormulaC34H43BBr2F3N3O6
Molecular Weight817.35 g/mol
Exact Mass815.16
IUPAC Name4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1.Nc1ccc(Br)c(F)c1
InChIInChI=1S/C17H25BFNO4.C11H13BrFNO2.C6H5BrFN/c1-15(2,3)22-14(21)20-11-8-9-12(13(19)10-11)18-23-16(4,5)17(6,7)24-18;1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7;7-5-2-1-4(9)3-6(5)8/h8-10H,1-7H3,(H,20,21);4-6H,1-3H3,(H,14,15);1-3H,9H2
InChIKeyGQGXCICYHGMUHJ-UHFFFAOYSA-N
XLogP9.58
TPSA121.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.35
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 158333363) is 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CC(C)(C)OC(=O)Nc1ccc(Br)c(F)c1.Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is GQGXCICYHGMUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO4.C11H13BrFNO2.C6H5BrFN/c1-15(2,3)22-14(21)20-11-8-9-12(13(19)10-11)18-23-16(4,5)17(6,7)24-18;1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7;7-5-2-1-4(9)3-6(5)8/h8-10H,1-7H3,(H,20,21);4-6H,1-3H3,(H,14,15);1-3H,9H2.
What are the key properties of 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 817.35 g/mol, XLogP of 9.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 158333363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).