4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol

C14H9Br2F6NO — CID 157230698

IUPAC4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol
SMILESNc1ccc(Br)c(C(F)(F)F)c1.Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C7H5BrF3N.C7H4BrF3O/c2*8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2;1-3,12H
InChIKeyAUBIGGNFZRMBJK-UHFFFAOYSA-N
MW481.03 g/mol
LogP6.22
Rot. Bonds

About 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol

4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol (PubChem CID 157230698) has the molecular formula C14H9Br2F6NO and a molecular weight of 481.03 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol
PubChem CID157230698
Molecular FormulaC14H9Br2F6NO
Molecular Weight481.03 g/mol
Exact Mass478.90
IUPAC Name4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol
SMILESNc1ccc(Br)c(C(F)(F)F)c1.Oc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C7H5BrF3N.C7H4BrF3O/c2*8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2;1-3,12H
InChIKeyAUBIGGNFZRMBJK-UHFFFAOYSA-N
XLogP6.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.03
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol?
The IUPAC name of 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol (CID 157230698) is 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol is Nc1ccc(Br)c(C(F)(F)F)c1.Oc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol?
The InChIKey is AUBIGGNFZRMBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3N.C7H4BrF3O/c2*8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2;1-3,12H.
What are the key properties of 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol?
4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol has a molecular weight of 481.03 g/mol, XLogP of 6.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)aniline;4-bromo-3-(trifluoromethyl)phenol is sourced from PubChem (CID 157230698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).