5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine

C12H13BrFN3S — CID 120903080

IUPAC5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine
SMILESCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFN3S/c1-17(7-10-5-16-12(15)18-10)6-8-4-9(13)2-3-11(8)14/h2-5H,6-7H2,1H3,(H2,15,16)
InChIKeyHOVJDWAPKYDMTC-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.26
Rot. Bonds4

About 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine

5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine (PubChem CID 120903080) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine
PubChem CID120903080
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC Name5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine
SMILESCN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFN3S/c1-17(7-10-5-16-12(15)18-10)6-8-4-9(13)2-3-11(8)14/h2-5H,6-7H2,1H3,(H2,15,16)
InChIKeyHOVJDWAPKYDMTC-UHFFFAOYSA-N
XLogP3.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine (CID 120903080) is 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine is CN(Cc1cnc(N)s1)Cc1cc(Br)ccc1F.
What is the InChIKey of 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine?
The InChIKey is HOVJDWAPKYDMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c1-17(7-10-5-16-12(15)18-10)6-8-4-9(13)2-3-11(8)14/h2-5H,6-7H2,1H3,(H2,15,16).
What are the key properties of 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine?
5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine has a molecular weight of 330.23 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120903080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).