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

C10H10F3N3S — CID 43450467

IUPAC2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C10H10F3N3S/c1-5-16-8-3-7(15-4-10(11,12)13)6(14)2-9(8)17-5/h2-3,15H,4,14H2,1H3
InChIKeyPPIWQKUCHFQIOV-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.16
Rot. Bonds2

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

2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 43450467) has the molecular formula C10H10F3N3S and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
PubChem CID43450467
Molecular FormulaC10H10F3N3S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCC(F)(F)F)c(N)cc2s1
InChIInChI=1S/C10H10F3N3S/c1-5-16-8-3-7(15-4-10(11,12)13)6(14)2-9(8)17-5/h2-3,15H,4,14H2,1H3
InChIKeyPPIWQKUCHFQIOV-UHFFFAOYSA-N
XLogP3.16
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.16
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-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine (CID 43450467) is 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCC(F)(F)F)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is PPIWQKUCHFQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3S/c1-5-16-8-3-7(15-4-10(11,12)13)6(14)2-9(8)17-5/h2-3,15H,4,14H2,1H3.
What are the key properties of 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 261.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).