N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C12H16F4N2OS — CID 103476033

IUPACN-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(COCC(F)(F)C(F)F)sc21
InChIInChI=1S/C12H16F4N2OS/c1-17-7-3-2-4-8-10(7)20-9(18-8)5-19-6-12(15,16)11(13)14/h7,11,17H,2-6H2,1H3
InChIKeyRUYMXRQLWKQZKY-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.16
Rot. Bonds6

About N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 103476033) has the molecular formula C12H16F4N2OS and a molecular weight of 312.33 g/mol. Its IUPAC name is N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID103476033
Molecular FormulaC12H16F4N2OS
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC NameN-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(COCC(F)(F)C(F)F)sc21
InChIInChI=1S/C12H16F4N2OS/c1-17-7-3-2-4-8-10(7)20-9(18-8)5-19-6-12(15,16)11(13)14/h7,11,17H,2-6H2,1H3
InChIKeyRUYMXRQLWKQZKY-UHFFFAOYSA-N
XLogP3.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 103476033) is N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(COCC(F)(F)C(F)F)sc21.
What is the InChIKey of N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is RUYMXRQLWKQZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2OS/c1-17-7-3-2-4-8-10(7)20-9(18-8)5-19-6-12(15,16)11(13)14/h7,11,17H,2-6H2,1H3.
What are the key properties of N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 312.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 103476033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).