1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine

C12H6Br2F5NS — CID 43607986

IUPAC1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCNC(c1cc(Br)sc1Br)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6Br2F5NS/c1-20-11(3-2-4(13)21-12(3)14)5-6(15)8(17)10(19)9(18)7(5)16/h2,11,20H,1H3
InChIKeyJKCJRERMHIUMMK-UHFFFAOYSA-N
MW451.05 g/mol
LogP5.28
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine

1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine (PubChem CID 43607986) has the molecular formula C12H6Br2F5NS and a molecular weight of 451.05 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
PubChem CID43607986
Molecular FormulaC12H6Br2F5NS
Molecular Weight451.05 g/mol
Exact Mass448.85
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCNC(c1cc(Br)sc1Br)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6Br2F5NS/c1-20-11(3-2-4(13)21-12(3)14)5-6(15)8(17)10(19)9(18)7(5)16/h2,11,20H,1H3
InChIKeyJKCJRERMHIUMMK-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine (CID 43607986) is 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine is CNC(c1cc(Br)sc1Br)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
The InChIKey is JKCJRERMHIUMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2F5NS/c1-20-11(3-2-4(13)21-12(3)14)5-6(15)8(17)10(19)9(18)7(5)16/h2,11,20H,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine?
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine has a molecular weight of 451.05 g/mol, XLogP of 5.28, 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-(2,3,4,5,6-pentafluorophenyl)methanamine is sourced from PubChem (CID 43607986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).