3,4-dibromo-5-(trifluoromethoxy)aniline

C7H4Br2F3NO — CID 121228147

IUPAC3,4-dibromo-5-(trifluoromethoxy)aniline
SMILESNc1cc(Br)c(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C7H4Br2F3NO/c8-4-1-3(13)2-5(6(4)9)14-7(10,11)12/h1-2H,13H2
InChIKeyFPAVDUNRUNCHGG-UHFFFAOYSA-N
MW334.92 g/mol
LogP3.69
Rot. Bonds1

About 3,4-dibromo-5-(trifluoromethoxy)aniline

3,4-dibromo-5-(trifluoromethoxy)aniline (PubChem CID 121228147) has the molecular formula C7H4Br2F3NO and a molecular weight of 334.92 g/mol. Its IUPAC name is 3,4-dibromo-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3,4-dibromo-5-(trifluoromethoxy)aniline
PubChem CID121228147
Molecular FormulaC7H4Br2F3NO
Molecular Weight334.92 g/mol
Exact Mass332.86
IUPAC Name3,4-dibromo-5-(trifluoromethoxy)aniline
SMILESNc1cc(Br)c(Br)c(OC(F)(F)F)c1
InChIInChI=1S/C7H4Br2F3NO/c8-4-1-3(13)2-5(6(4)9)14-7(10,11)12/h1-2H,13H2
InChIKeyFPAVDUNRUNCHGG-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 131495803
3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 134625553
5-amino-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 131287439
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255
2,3,4-tribromo-6-(trifluoromethoxy)aniline
CID 171368143
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
CID 134625429
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
1,4-dibromo-2,3-difluoro-5-(trifluoromethoxy)benzene
CID 121228033
4-chloro-3-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 171035858
3,4-dibromo-5-(trifluoromethyl)aniline
CID 121228150
6-amino-3-bromo-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 131072345

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-(trifluoromethoxy)aniline?
The IUPAC name of 3,4-dibromo-5-(trifluoromethoxy)aniline (CID 121228147) is 3,4-dibromo-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 3,4-dibromo-5-(trifluoromethoxy)aniline?
The canonical SMILES for 3,4-dibromo-5-(trifluoromethoxy)aniline is Nc1cc(Br)c(Br)c(OC(F)(F)F)c1.
What is the InChIKey of 3,4-dibromo-5-(trifluoromethoxy)aniline?
The InChIKey is FPAVDUNRUNCHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2F3NO/c8-4-1-3(13)2-5(6(4)9)14-7(10,11)12/h1-2H,13H2.
What are the key properties of 3,4-dibromo-5-(trifluoromethoxy)aniline?
3,4-dibromo-5-(trifluoromethoxy)aniline has a molecular weight of 334.92 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 121228147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).