2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium

C18H23BrF3N2S+ — CID 171442380

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium
SMILESCc1cc(CN(CC[NH+](C)C)Cc2ccc(C(F)(F)F)cc2)sc1Br
InChIInChI=1S/C18H22BrF3N2S/c1-13-10-16(25-17(13)19)12-24(9-8-23(2)3)11-14-4-6-15(7-5-14)18(20,21)22/h4-7,10H,8-9,11-12H2,1-3H3/p+1
InChIKeyJQLPMLQUVVUBFW-UHFFFAOYSA-O
MW436.36 g/mol
LogP3.98
Rot. Bonds7

About 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium

2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium (PubChem CID 171442380) has the molecular formula C18H23BrF3N2S+ and a molecular weight of 436.36 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium
PubChem CID171442380
Molecular FormulaC18H23BrF3N2S+
Molecular Weight436.36 g/mol
Exact Mass435.07
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium
SMILESCc1cc(CN(CC[NH+](C)C)Cc2ccc(C(F)(F)F)cc2)sc1Br
InChIInChI=1S/C18H22BrF3N2S/c1-13-10-16(25-17(13)19)12-24(9-8-23(2)3)11-14-4-6-15(7-5-14)18(20,21)22/h4-7,10H,8-9,11-12H2,1-3H3/p+1
InChIKeyJQLPMLQUVVUBFW-UHFFFAOYSA-O
XLogP3.98
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium (CID 171442380) is 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium is Cc1cc(CN(CC[NH+](C)C)Cc2ccc(C(F)(F)F)cc2)sc1Br.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium?
The InChIKey is JQLPMLQUVVUBFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22BrF3N2S/c1-13-10-16(25-17(13)19)12-24(9-8-23(2)3)11-14-4-6-15(7-5-14)18(20,21)22/h4-7,10H,8-9,11-12H2,1-3H3/p+1.
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium?
2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium has a molecular weight of 436.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methylthiophen-2-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 171442380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).