2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline

C17H14BrF6NO — CID 139606335

IUPAC2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline
SMILESCOc1c(C)cc(N)c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H14BrF6NO/c1-7-4-12(25)13(8(2)15(7)26-3)14-10(17(22,23)24)5-9(6-11(14)18)16(19,20)21/h4-6H,25H2,1-3H3
InChIKeySQCUIBJYPIDREA-UHFFFAOYSA-N
MW442.20 g/mol
LogP6.36
Rot. Bonds2

About 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline

2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline (PubChem CID 139606335) has the molecular formula C17H14BrF6NO and a molecular weight of 442.20 g/mol. Its IUPAC name is 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline.

Molecular Properties

Compound Name2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline
PubChem CID139606335
Molecular FormulaC17H14BrF6NO
Molecular Weight442.20 g/mol
Exact Mass441.02
IUPAC Name2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline
SMILESCOc1c(C)cc(N)c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H14BrF6NO/c1-7-4-12(25)13(8(2)15(7)26-3)14-10(17(22,23)24)5-9(6-11(14)18)16(19,20)21/h4-6H,25H2,1-3H3
InChIKeySQCUIBJYPIDREA-UHFFFAOYSA-N
XLogP6.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.20
LogP ≤ 56.36
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 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline?
The IUPAC name of 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline (CID 139606335) is 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline.
What is the SMILES notation for 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline?
The canonical SMILES for 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline is COc1c(C)cc(N)c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline?
The InChIKey is SQCUIBJYPIDREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF6NO/c1-7-4-12(25)13(8(2)15(7)26-3)14-10(17(22,23)24)5-9(6-11(14)18)16(19,20)21/h4-6H,25H2,1-3H3.
What are the key properties of 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline?
2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline has a molecular weight of 442.20 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline is sourced from PubChem (CID 139606335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).