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

C8H5BrF5NO — CID 131404488

IUPAC5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline
SMILESNc1cc(Br)c(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C8H5BrF5NO/c9-4-2-5(15)6(16-7(10)11)1-3(4)8(12,13)14/h1-2,7H,15H2
InChIKeyOGMGZUZODCUWDA-UHFFFAOYSA-N
MW306.03 g/mol
LogP3.65
Rot. Bonds2

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

5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline (PubChem CID 131404488) has the molecular formula C8H5BrF5NO and a molecular weight of 306.03 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline
PubChem CID131404488
Molecular FormulaC8H5BrF5NO
Molecular Weight306.03 g/mol
Exact Mass304.95
IUPAC Name5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline
SMILESNc1cc(Br)c(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C8H5BrF5NO/c9-4-2-5(15)6(16-7(10)11)1-3(4)8(12,13)14/h1-2,7H,15H2
InChIKeyOGMGZUZODCUWDA-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline (CID 131404488) is 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline is Nc1cc(Br)c(C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline?
The InChIKey is OGMGZUZODCUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO/c9-4-2-5(15)6(16-7(10)11)1-3(4)8(12,13)14/h1-2,7H,15H2.
What are the key properties of 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline?
5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline has a molecular weight of 306.03 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 131404488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).