N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline

C19H20BrClF3NO — CID 118349165

IUPACN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline
SMILESCOCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C)c(Br)c1
InChIInChI=1S/C19H20BrClF3NO/c1-12-4-5-14(10-17(12)20)13(2)25(8-9-26-3)15-6-7-18(21)16(11-15)19(22,23)24/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyXZHSWUJXPVWFHP-UHFFFAOYSA-N
MW450.73 g/mol
LogP6.64
Rot. Bonds6

About N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline

N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline (PubChem CID 118349165) has the molecular formula C19H20BrClF3NO and a molecular weight of 450.73 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline
PubChem CID118349165
Molecular FormulaC19H20BrClF3NO
Molecular Weight450.73 g/mol
Exact Mass449.04
IUPAC NameN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline
SMILESCOCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C)c(Br)c1
InChIInChI=1S/C19H20BrClF3NO/c1-12-4-5-14(10-17(12)20)13(2)25(8-9-26-3)15-6-7-18(21)16(11-15)19(22,23)24/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyXZHSWUJXPVWFHP-UHFFFAOYSA-N
XLogP6.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline (CID 118349165) is N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline is COCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline?
The InChIKey is XZHSWUJXPVWFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClF3NO/c1-12-4-5-14(10-17(12)20)13(2)25(8-9-26-3)15-6-7-18(21)16(11-15)19(22,23)24/h4-7,10-11,13H,8-9H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline?
N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline has a molecular weight of 450.73 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 118349165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).