2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C14H14BrFN2S — CID 81440636

IUPAC2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3ccc(Br)c(F)c3)nc21
InChIInChI=1S/C14H14BrFN2S/c1-17-11-3-2-4-12-13(11)18-14(19-12)8-5-6-9(15)10(16)7-8/h5-7,11,17H,2-4H2,1H3
InChIKeyDIQQZXOLILKKTI-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.31
Rot. Bonds2

About 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 81440636) has the molecular formula C14H14BrFN2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID81440636
Molecular FormulaC14H14BrFN2S
Molecular Weight341.25 g/mol
Exact Mass340.00
IUPAC Name2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3ccc(Br)c(F)c3)nc21
InChIInChI=1S/C14H14BrFN2S/c1-17-11-3-2-4-12-13(11)18-14(19-12)8-5-6-9(15)10(16)7-8/h5-7,11,17H,2-4H2,1H3
InChIKeyDIQQZXOLILKKTI-UHFFFAOYSA-N
XLogP4.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 81440636) is 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CNC1CCCc2sc(-c3ccc(Br)c(F)c3)nc21.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is DIQQZXOLILKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S/c1-17-11-3-2-4-12-13(11)18-14(19-12)8-5-6-9(15)10(16)7-8/h5-7,11,17H,2-4H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 341.25 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 81440636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).