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

C18H18BrClF3N — CID 118349282

IUPACN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H18BrClF3N/c1-4-24(12(3)13-6-5-11(2)16(19)9-13)14-7-8-17(20)15(10-14)18(21,22)23/h5-10,12H,4H2,1-3H3
InChIKeyQJHMVQHRIMBEJO-UHFFFAOYSA-N
MW420.70 g/mol
LogP7.02
Rot. Bonds4

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

N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline (PubChem CID 118349282) has the molecular formula C18H18BrClF3N and a molecular weight of 420.70 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline
PubChem CID118349282
Molecular FormulaC18H18BrClF3N
Molecular Weight420.70 g/mol
Exact Mass419.03
IUPAC NameN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(C)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H18BrClF3N/c1-4-24(12(3)13-6-5-11(2)16(19)9-13)14-7-8-17(20)15(10-14)18(21,22)23/h5-10,12H,4H2,1-3H3
InChIKeyQJHMVQHRIMBEJO-UHFFFAOYSA-N
XLogP7.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline (CID 118349282) is N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline is CCN(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-ethyl-3-(trifluoromethyl)aniline?
The InChIKey is QJHMVQHRIMBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF3N/c1-4-24(12(3)13-6-5-11(2)16(19)9-13)14-7-8-17(20)15(10-14)18(21,22)23/h5-10,12H,4H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline?
N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline has a molecular weight of 420.70 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 118349282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).