1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine

C13H12BrFN2S — CID 82967342

IUPAC1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine
SMILESNC1(c2nc(-c3ccc(Br)cc3F)cs2)CCC1
InChIInChI=1S/C13H12BrFN2S/c14-8-2-3-9(10(15)6-8)11-7-18-12(17-11)13(16)4-1-5-13/h2-3,6-7H,1,4-5,16H2
InChIKeyXALGSKRPGRGETE-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.05
Rot. Bonds2

About 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine

1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine (PubChem CID 82967342) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine
PubChem CID82967342
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine
SMILESNC1(c2nc(-c3ccc(Br)cc3F)cs2)CCC1
InChIInChI=1S/C13H12BrFN2S/c14-8-2-3-9(10(15)6-8)11-7-18-12(17-11)13(16)4-1-5-13/h2-3,6-7H,1,4-5,16H2
InChIKeyXALGSKRPGRGETE-UHFFFAOYSA-N
XLogP4.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine (CID 82967342) is 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine is NC1(c2nc(-c3ccc(Br)cc3F)cs2)CCC1.
What is the InChIKey of 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine?
The InChIKey is XALGSKRPGRGETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-8-2-3-9(10(15)6-8)11-7-18-12(17-11)13(16)4-1-5-13/h2-3,6-7H,1,4-5,16H2.
What are the key properties of 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine?
1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine has a molecular weight of 327.22 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]cyclobutan-1-amine is sourced from PubChem (CID 82967342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).