1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine

C13H11BrClF2NS — CID 82782544

IUPAC1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(F)c(Cl)cc1F)c1sc(C)cc1Br
InChIInChI=1S/C13H11BrClF2NS/c1-6-3-8(14)13(19-6)12(18-2)7-4-11(17)9(15)5-10(7)16/h3-5,12,18H,1-2H3
InChIKeyZOVHMYJJSVONKX-UHFFFAOYSA-N
MW366.66 g/mol
LogP5.06
Rot. Bonds3

About 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine

1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine (PubChem CID 82782544) has the molecular formula C13H11BrClF2NS and a molecular weight of 366.66 g/mol. Its IUPAC name is 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
PubChem CID82782544
Molecular FormulaC13H11BrClF2NS
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(F)c(Cl)cc1F)c1sc(C)cc1Br
InChIInChI=1S/C13H11BrClF2NS/c1-6-3-8(14)13(19-6)12(18-2)7-4-11(17)9(15)5-10(7)16/h3-5,12,18H,1-2H3
InChIKeyZOVHMYJJSVONKX-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine with MolForge

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Related Compounds

1-(5-bromo-2-fluorophenyl)-1-(3-bromo-5-methylthiophen-2-yl)-N-methylmethanamine
CID 65279234
1-(3-bromo-5-methylthiophen-2-yl)-1-(2-chlorophenyl)-N-methylmethanamine
CID 65279769
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991309
1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 82783004
1-(3-bromo-5-methylthiophen-2-yl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 65279026
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(2-methylthiophen-3-yl)methanamine
CID 102841710
1-(4-chloro-2,5-difluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016434
1-(3-bromo-5-methylthiophen-2-yl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 65279453
1-(3-bromo-5-methylthiophen-2-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylmethanamine
CID 79981226
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 105042139
(3-bromo-5-methylthiophen-2-yl)-(4-chloro-2-fluorophenyl)methanamine
CID 65279660
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine (CID 82782544) is 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine is CNC(c1cc(F)c(Cl)cc1F)c1sc(C)cc1Br.
What is the InChIKey of 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine?
The InChIKey is ZOVHMYJJSVONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NS/c1-6-3-8(14)13(19-6)12(18-2)7-4-11(17)9(15)5-10(7)16/h3-5,12,18H,1-2H3.
What are the key properties of 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine?
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine has a molecular weight of 366.66 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylthiophen-2-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 82782544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).