2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline

C8H4BrF6NO — CID 119024432

IUPAC2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C8H4BrF6NO/c9-4-2-6(17-8(13,14)15)3(1-5(4)16)7(10,11)12/h1-2H,16H2
InChIKeyVYLFXBHFLLIDKX-UHFFFAOYSA-N
MW324.02 g/mol
LogP3.95
Rot. Bonds1

About 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline

2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline (PubChem CID 119024432) has the molecular formula C8H4BrF6NO and a molecular weight of 324.02 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
PubChem CID119024432
Molecular FormulaC8H4BrF6NO
Molecular Weight324.02 g/mol
Exact Mass322.94
IUPAC Name2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(OC(F)(F)F)cc1Br
InChIInChI=1S/C8H4BrF6NO/c9-4-2-6(17-8(13,14)15)3(1-5(4)16)7(10,11)12/h1-2H,16H2
InChIKeyVYLFXBHFLLIDKX-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 53.95
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

1-bromo-2-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171033015
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
2-bromo-4-fluoro-5-(trifluoromethoxy)aniline
CID 98041876
5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
CID 131295537
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
2-bromo-4-methyl-5-(trifluoromethyl)aniline
CID 53416665
2,3,4-tribromo-6-(trifluoromethoxy)aniline
CID 171368143
(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134629272
1-iodo-4-(trifluoromethoxy)-2,5-bis(trifluoromethyl)benzene
CID 118847326
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline (CID 119024432) is 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(OC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline?
The InChIKey is VYLFXBHFLLIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6NO/c9-4-2-6(17-8(13,14)15)3(1-5(4)16)7(10,11)12/h1-2H,16H2.
What are the key properties of 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline?
2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline has a molecular weight of 324.02 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 119024432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).