4-bromo-2-(difluoromethoxy)-6-methylaniline

C8H8BrF2NO — CID 131331663

IUPAC4-bromo-2-(difluoromethoxy)-6-methylaniline
SMILESCc1cc(Br)cc(OC(F)F)c1N
InChIInChI=1S/C8H8BrF2NO/c1-4-2-5(9)3-6(7(4)12)13-8(10)11/h2-3,8H,12H2,1H3
InChIKeyCNHCUAUFTJQTIB-UHFFFAOYSA-N
MW252.06 g/mol
LogP2.94
Rot. Bonds2

About 4-bromo-2-(difluoromethoxy)-6-methylaniline

4-bromo-2-(difluoromethoxy)-6-methylaniline (PubChem CID 131331663) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-6-methylaniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-6-methylaniline
PubChem CID131331663
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name4-bromo-2-(difluoromethoxy)-6-methylaniline
SMILESCc1cc(Br)cc(OC(F)F)c1N
InChIInChI=1S/C8H8BrF2NO/c1-4-2-5(9)3-6(7(4)12)13-8(10)11/h2-3,8H,12H2,1H3
InChIKeyCNHCUAUFTJQTIB-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.94
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 4-bromo-2-(difluoromethoxy)-6-methylaniline?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-6-methylaniline (CID 131331663) is 4-bromo-2-(difluoromethoxy)-6-methylaniline.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-6-methylaniline?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-6-methylaniline is Cc1cc(Br)cc(OC(F)F)c1N.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-6-methylaniline?
The InChIKey is CNHCUAUFTJQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c1-4-2-5(9)3-6(7(4)12)13-8(10)11/h2-3,8H,12H2,1H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-6-methylaniline?
4-bromo-2-(difluoromethoxy)-6-methylaniline has a molecular weight of 252.06 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-6-methylaniline is sourced from PubChem (CID 131331663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).