2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C14H22F2N2OS — CID 103150120

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(CCOCC(F)F)sc21
InChIInChI=1S/C14H22F2N2OS/c1-2-7-17-10-4-3-5-11-14(10)20-13(18-11)6-8-19-9-12(15)16/h10,12,17H,2-9H2,1H3
InChIKeyCFZLVHQMWXFQAC-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.34
Rot. Bonds8

About 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 103150120) has the molecular formula C14H22F2N2OS and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID103150120
Molecular FormulaC14H22F2N2OS
Molecular Weight304.41 g/mol
Exact Mass304.14
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(CCOCC(F)F)sc21
InChIInChI=1S/C14H22F2N2OS/c1-2-7-17-10-4-3-5-11-14(10)20-13(18-11)6-8-19-9-12(15)16/h10,12,17H,2-9H2,1H3
InChIKeyCFZLVHQMWXFQAC-UHFFFAOYSA-N
XLogP3.34
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 103150120) is 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCCNC1CCCc2nc(CCOCC(F)F)sc21.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is CFZLVHQMWXFQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2OS/c1-2-7-17-10-4-3-5-11-14(10)20-13(18-11)6-8-19-9-12(15)16/h10,12,17H,2-9H2,1H3.
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 304.41 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 103150120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).