1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine

C12H8Br2F3NS — CID 107961434

IUPAC1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
SMILESCNC(c1cc(F)c(F)cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br2F3NS/c1-18-11(6-3-10(13)19-12(6)14)5-2-8(16)9(17)4-7(5)15/h2-4,11,18H,1H3
InChIKeyGEIHZROVZDVZNC-UHFFFAOYSA-N
MW415.07 g/mol
LogP5.00
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine

1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine (PubChem CID 107961434) has the molecular formula C12H8Br2F3NS and a molecular weight of 415.07 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
PubChem CID107961434
Molecular FormulaC12H8Br2F3NS
Molecular Weight415.07 g/mol
Exact Mass412.87
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
SMILESCNC(c1cc(F)c(F)cc1F)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br2F3NS/c1-18-11(6-3-10(13)19-12(6)14)5-2-8(16)9(17)4-7(5)15/h2-4,11,18H,1H3
InChIKeyGEIHZROVZDVZNC-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.07
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107961395
1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 43486940
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302180
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283093
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 43486875
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43486963
1-(2-bromo-4-chlorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107987636
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302141
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
1-(2,5-dibromothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486870

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine (CID 107961434) is 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine is CNC(c1cc(F)c(F)cc1F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine?
The InChIKey is GEIHZROVZDVZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NS/c1-18-11(6-3-10(13)19-12(6)14)5-2-8(16)9(17)4-7(5)15/h2-4,11,18H,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine?
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine has a molecular weight of 415.07 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine is sourced from PubChem (CID 107961434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).