2,3,4-tribromo-6-(trifluoromethoxy)aniline

C7H3Br3F3NO — CID 171368143

IUPAC2,3,4-tribromo-6-(trifluoromethoxy)aniline
SMILESNc1c(OC(F)(F)F)cc(Br)c(Br)c1Br
InChIInChI=1S/C7H3Br3F3NO/c8-2-1-3(15-7(11,12)13)6(14)5(10)4(2)9/h1H,14H2
InChIKeyIKCVOIVMFZFWSX-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.45
Rot. Bonds1

About 2,3,4-tribromo-6-(trifluoromethoxy)aniline

2,3,4-tribromo-6-(trifluoromethoxy)aniline (PubChem CID 171368143) has the molecular formula C7H3Br3F3NO and a molecular weight of 413.81 g/mol. Its IUPAC name is 2,3,4-tribromo-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2,3,4-tribromo-6-(trifluoromethoxy)aniline
PubChem CID171368143
Molecular FormulaC7H3Br3F3NO
Molecular Weight413.81 g/mol
Exact Mass410.77
IUPAC Name2,3,4-tribromo-6-(trifluoromethoxy)aniline
SMILESNc1c(OC(F)(F)F)cc(Br)c(Br)c1Br
InChIInChI=1S/C7H3Br3F3NO/c8-2-1-3(15-7(11,12)13)6(14)5(10)4(2)9/h1H,14H2
InChIKeyIKCVOIVMFZFWSX-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
4-amino-3-bromo-5-(trifluoromethoxy)benzenethiol
CID 131138005
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
2-bromo-3-fluoro-6-(trifluoromethoxy)aniline
CID 118995381
1,4-dibromo-2,3-difluoro-5-(trifluoromethoxy)benzene
CID 121228033
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
CID 119024432
2,6-dibromo-4-(trifluoromethoxy)aniline
CID 2736797
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
4-amino-3-bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131623214
2-(aminomethyl)-4-bromo-6-(trifluoromethoxy)aniline
CID 131397948

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tribromo-6-(trifluoromethoxy)aniline?
The IUPAC name of 2,3,4-tribromo-6-(trifluoromethoxy)aniline (CID 171368143) is 2,3,4-tribromo-6-(trifluoromethoxy)aniline.
What is the SMILES notation for 2,3,4-tribromo-6-(trifluoromethoxy)aniline?
The canonical SMILES for 2,3,4-tribromo-6-(trifluoromethoxy)aniline is Nc1c(OC(F)(F)F)cc(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4-tribromo-6-(trifluoromethoxy)aniline?
The InChIKey is IKCVOIVMFZFWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br3F3NO/c8-2-1-3(15-7(11,12)13)6(14)5(10)4(2)9/h1H,14H2.
What are the key properties of 2,3,4-tribromo-6-(trifluoromethoxy)aniline?
2,3,4-tribromo-6-(trifluoromethoxy)aniline has a molecular weight of 413.81 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromo-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 171368143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).