2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine

C11H12F3N3S — CID 63226065

IUPAC2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C11H12F3N3S/c1-6-17-9-5-8(7(15)4-10(9)18-6)16-3-2-11(12,13)14/h4-5,16H,2-3,15H2,1H3
InChIKeyHGWKYGIBRYDQTG-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.55
Rot. Bonds3

About 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 63226065) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
PubChem CID63226065
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C11H12F3N3S/c1-6-17-9-5-8(7(15)4-10(9)18-6)16-3-2-11(12,13)14/h4-5,16H,2-3,15H2,1H3
InChIKeyHGWKYGIBRYDQTG-UHFFFAOYSA-N
XLogP3.55
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine (CID 63226065) is 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCCC(F)(F)F)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is HGWKYGIBRYDQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-6-17-9-5-8(7(15)4-10(9)18-6)16-3-2-11(12,13)14/h4-5,16H,2-3,15H2,1H3.
What are the key properties of 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 275.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63226065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).