1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C12H12BrFN2S — CID 103698709

IUPAC1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CNCc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2S/c1-8-12(17-7-16-8)6-15-5-9-2-3-10(14)4-11(9)13/h2-4,7,15H,5-6H2,1H3
InChIKeyFBGUOVFWUNSXON-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.64
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 103698709) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID103698709
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CNCc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2S/c1-8-12(17-7-16-8)6-15-5-9-2-3-10(14)4-11(9)13/h2-4,7,15H,5-6H2,1H3
InChIKeyFBGUOVFWUNSXON-UHFFFAOYSA-N
XLogP3.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 103698709) is 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ncsc1CNCc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is FBGUOVFWUNSXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-8-12(17-7-16-8)6-15-5-9-2-3-10(14)4-11(9)13/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 315.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 103698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).