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

C19H18BrF6NO — CID 139606336

IUPAC2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
SMILESCOc1c(C)cc(N(C)C)c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C19H18BrF6NO/c1-9-6-14(27(3)4)15(10(2)17(9)28-5)16-12(19(24,25)26)7-11(8-13(16)20)18(21,22)23/h6-8H,1-5H3
InChIKeyBCKFUORTOCDVKC-UHFFFAOYSA-N
MW470.25 g/mol
LogP6.85
Rot. Bonds3

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

2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline (PubChem CID 139606336) has the molecular formula C19H18BrF6NO and a molecular weight of 470.25 g/mol. Its IUPAC name is 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline.

Molecular Properties

Compound Name2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
PubChem CID139606336
Molecular FormulaC19H18BrF6NO
Molecular Weight470.25 g/mol
Exact Mass469.05
IUPAC Name2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
SMILESCOc1c(C)cc(N(C)C)c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C19H18BrF6NO/c1-9-6-14(27(3)4)15(10(2)17(9)28-5)16-12(19(24,25)26)7-11(8-13(16)20)18(21,22)23/h6-8H,1-5H3
InChIKeyBCKFUORTOCDVKC-UHFFFAOYSA-N
XLogP6.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.25
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-Bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline
CID 139606335
2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606339
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline
CID 139606341
4-[2-Bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene
CID 139606345
2-(6-Bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline
CID 139606348
7-[3-Bromo-5-(trifluoromethoxy)phenyl]-1-ethyl-4,4,6-trimethyl-2,3-dihydroquinoline
CID 141173081
2-bromo-3-(bromomethyl)-N,6-dimethyl-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904679
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904687
6-Bromo-2-(dimethylamino)-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile;propane
CID 168905300
2-bromo-3-(bromomethyl)-N-but-2-ynyl-N-(difluoromethyl)-6-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905544
4-methoxy-N,2,3,5-tetramethyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257779
4-methoxy-N,2,3,6-tetramethyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257835

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The IUPAC name of 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline (CID 139606336) is 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline.
What is the SMILES notation for 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The canonical SMILES for 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline is COc1c(C)cc(N(C)C)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-N,N,3,5-tetramethylaniline?
The InChIKey is BCKFUORTOCDVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF6NO/c1-9-6-14(27(3)4)15(10(2)17(9)28-5)16-12(19(24,25)26)7-11(8-13(16)20)18(21,22)23/h6-8H,1-5H3.
What are the key properties of 2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline?
2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline has a molecular weight of 470.25 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 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-N,N,3,5-tetramethylaniline is sourced from PubChem (CID 139606336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).