4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid

C15H18BBrF3NO3 — CID 142617993

IUPAC4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC.Nc1ccc(Br)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C7H6BF3O3.C6H6BrN.C2H6/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-5-1-3-6(8)4-2-5;1-2/h1-4,12-13H;1-4H,8H2;1-2H3
InChIKeyRCVGSYRXVAEUSC-UHFFFAOYSA-N
MW408.02 g/mol
LogP3.32
Rot. Bonds2

About 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid

4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 142617993) has the molecular formula C15H18BBrF3NO3 and a molecular weight of 408.02 g/mol. Its IUPAC name is 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID142617993
Molecular FormulaC15H18BBrF3NO3
Molecular Weight408.02 g/mol
Exact Mass407.05
IUPAC Name4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC.Nc1ccc(Br)cc1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C7H6BF3O3.C6H6BrN.C2H6/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-5-1-3-6(8)4-2-5;1-2/h1-4,12-13H;1-4H,8H2;1-2H3
InChIKeyRCVGSYRXVAEUSC-UHFFFAOYSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.02
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)boronic acid
CID 2734615
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CID 157398822
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5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid
CID 160540355
4-[2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 72575162
4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 59838870
4-bromoaniline;dimethoxyborinic acid
CID 162087451
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
formohydrazide;4-(trifluoromethoxy)aniline
CID 175142236
1-(4-bromophenoxy)-1,1-difluoro-2-methylpropan-2-ol
CID 169242990

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid (CID 142617993) is 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid is CC.Nc1ccc(Br)cc1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is RCVGSYRXVAEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O3.C6H6BrN.C2H6/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-5-1-3-6(8)4-2-5;1-2/h1-4,12-13H;1-4H,8H2;1-2H3.
What are the key properties of 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 408.02 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 142617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).