2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol

C18H18BrClF3NO — CID 118349164

IUPAC2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(CO)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H18BrClF3NO/c1-3-24(13-6-7-16(20)14(9-13)18(21,22)23)17(10-25)12-5-4-11(2)15(19)8-12/h4-9,17,25H,3,10H2,1-2H3
InChIKeyLJAVKSAKLKVTHU-UHFFFAOYSA-N
MW436.70 g/mol
LogP5.99
Rot. Bonds5

About 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol

2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol (PubChem CID 118349164) has the molecular formula C18H18BrClF3NO and a molecular weight of 436.70 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol
PubChem CID118349164
Molecular FormulaC18H18BrClF3NO
Molecular Weight436.70 g/mol
Exact Mass435.02
IUPAC Name2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C(CO)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H18BrClF3NO/c1-3-24(13-6-7-16(20)14(9-13)18(21,22)23)17(10-25)12-5-4-11(2)15(19)8-12/h4-9,17,25H,3,10H2,1-2H3
InChIKeyLJAVKSAKLKVTHU-UHFFFAOYSA-N
XLogP5.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol (CID 118349164) is 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol is CCN(c1ccc(Cl)c(C(F)(F)F)c1)C(CO)c1ccc(C)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol?
The InChIKey is LJAVKSAKLKVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF3NO/c1-3-24(13-6-7-16(20)14(9-13)18(21,22)23)17(10-25)12-5-4-11(2)15(19)8-12/h4-9,17,25H,3,10H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol?
2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol has a molecular weight of 436.70 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 118349164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).