2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol

C18H18BrClF3NO — CID 118349167

IUPAC2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol
SMILESCc1ccc(C(C)N(CCO)c2ccc(Cl)c(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C18H18BrClF3NO/c1-11-3-4-13(9-16(11)19)12(2)24(7-8-25)14-5-6-17(20)15(10-14)18(21,22)23/h3-6,9-10,12,25H,7-8H2,1-2H3
InChIKeyXIBOJBONJZMMKX-UHFFFAOYSA-N
MW436.70 g/mol
LogP5.99
Rot. Bonds5

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

2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol (PubChem CID 118349167) has the molecular formula C18H18BrClF3NO and a molecular weight of 436.70 g/mol. Its IUPAC name is 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol
PubChem CID118349167
Molecular FormulaC18H18BrClF3NO
Molecular Weight436.70 g/mol
Exact Mass435.02
IUPAC Name2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol
SMILESCc1ccc(C(C)N(CCO)c2ccc(Cl)c(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C18H18BrClF3NO/c1-11-3-4-13(9-16(11)19)12(2)24(7-8-25)14-5-6-17(20)15(10-14)18(21,22)23/h3-6,9-10,12,25H,7-8H2,1-2H3
InChIKeyXIBOJBONJZMMKX-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-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol (CID 118349167) is 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol is Cc1ccc(C(C)N(CCO)c2ccc(Cl)c(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol?
The InChIKey is XIBOJBONJZMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF3NO/c1-11-3-4-13(9-16(11)19)12(2)24(7-8-25)14-5-6-17(20)15(10-14)18(21,22)23/h3-6,9-10,12,25H,7-8H2,1-2H3.
What are the key properties of 2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol?
2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-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-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 118349167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).