2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline

C19H18BrF6NO — CID 139606341

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

About 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline

2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline (PubChem CID 139606341) has the molecular formula C19H18BrF6NO and a molecular weight of 470.25 g/mol. Its IUPAC name is 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline
PubChem CID139606341
Molecular FormulaC19H18BrF6NO
Molecular Weight470.25 g/mol
Exact Mass469.05
IUPAC Name2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline
SMILESCOc1c(C)cc(Br)c(-c2c(N(C)C)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C19H18BrF6NO/c1-9-6-13(20)15(10(2)17(9)28-5)16-12(19(24,25)26)7-11(18(21,22)23)8-14(16)27(3)4/h6-8H,1-5H3
InChIKeyHMUDTPRBAICKIM-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

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Related Compounds

2-[2-Bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylaniline
CID 139606335
2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606336
1-Bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
CID 139606346
2-(6-Bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline
CID 139606348
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
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
2-(6-Bromo-3-methoxy-2,4-dimethylphenyl)-4-methoxy-3,5-dimethylaniline
CID 86169619
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606333
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethylnaphthalen-2-amine
CID 139606342
3-(5-bromo-2-methoxyphenyl)-N,N-dimethylaniline
CID 177019444
3-[(5-Bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]aniline
CID 116925834

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline (CID 139606341) is 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline is COc1c(C)cc(Br)c(-c2c(N(C)C)cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline?
The InChIKey is HMUDTPRBAICKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF6NO/c1-9-6-13(20)15(10(2)17(9)28-5)16-12(19(24,25)26)7-11(18(21,22)23)8-14(16)27(3)4/h6-8H,1-5H3.
What are the key properties of 2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline?
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline 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-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 139606341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).