4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C12H12BrF6NO3 — CID 91287227

IUPAC4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCC.Nc1ccc(Br)cc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6BrN.C4F6O3.C2H6/c7-5-1-3-6(8)4-2-5;5-3(6,7)1(11)13-2(12)4(8,9)10;1-2/h1-4H,8H2;;1-2H3
InChIKeyHKAWSSNOAQRHKL-UHFFFAOYSA-N
MW412.12 g/mol
LogP4.24
Rot. Bonds

About 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 91287227) has the molecular formula C12H12BrF6NO3 and a molecular weight of 412.12 g/mol. Its IUPAC name is 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID91287227
Molecular FormulaC12H12BrF6NO3
Molecular Weight412.12 g/mol
Exact Mass410.99
IUPAC Name4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCC.Nc1ccc(Br)cc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6BrN.C4F6O3.C2H6/c7-5-1-3-6(8)4-2-5;5-3(6,7)1(11)13-2(12)4(8,9)10;1-2/h1-4H,8H2;;1-2H3
InChIKeyHKAWSSNOAQRHKL-UHFFFAOYSA-N
XLogP4.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 91287227) is 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is CC.Nc1ccc(Br)cc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is HKAWSSNOAQRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C4F6O3.C2H6/c7-5-1-3-6(8)4-2-5;5-3(6,7)1(11)13-2(12)4(8,9)10;1-2/h1-4H,8H2;;1-2H3.
What are the key properties of 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 412.12 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;ethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91287227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).