3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline

C8H5BrF5NO2 — CID 134625429

IUPAC3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
SMILESNc1cc(Br)c(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H5BrF5NO2/c9-4-1-3(15)2-5(17-8(12,13)14)6(4)16-7(10)11/h1-2,7H,15H2
InChIKeyRSEXQRHYEBDQHP-UHFFFAOYSA-N
MW322.03 g/mol
LogP3.53
Rot. Bonds3

About 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline

3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline (PubChem CID 134625429) has the molecular formula C8H5BrF5NO2 and a molecular weight of 322.03 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
PubChem CID134625429
Molecular FormulaC8H5BrF5NO2
Molecular Weight322.03 g/mol
Exact Mass320.94
IUPAC Name3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
SMILESNc1cc(Br)c(OC(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C8H5BrF5NO2/c9-4-1-3(15)2-5(17-8(12,13)14)6(4)16-7(10)11/h1-2,7H,15H2
InChIKeyRSEXQRHYEBDQHP-UHFFFAOYSA-N
XLogP3.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.03
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline
CID 131408646
3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
3-bromo-5-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 134625553
4-bromo-3-(trifluoromethoxy)aniline
CID 14129198
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde
CID 131287437
4-bromo-3-(bromomethyl)-5-(trifluoromethoxy)aniline
CID 131495803
2,4-dibromo-3-(difluoromethoxy)-6-(trifluoromethyl)pyridine
CID 118704019
5-amino-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 131287439
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
5-amino-2-chloro-3-(trifluoromethoxy)phenol
CID 118850628
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline (CID 134625429) is 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline is Nc1cc(Br)c(OC(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline?
The InChIKey is RSEXQRHYEBDQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO2/c9-4-1-3(15)2-5(17-8(12,13)14)6(4)16-7(10)11/h1-2,7H,15H2.
What are the key properties of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline?
3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline has a molecular weight of 322.03 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 134625429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).