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

C14H21F3N2OS — CID 103150121

IUPACN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(CCOCC(F)(F)F)sc21
InChIInChI=1S/C14H21F3N2OS/c1-2-7-18-10-4-3-5-11-13(10)21-12(19-11)6-8-20-9-14(15,16)17/h10,18H,2-9H2,1H3
InChIKeyVBUKHGSXHVPNTO-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.64
Rot. Bonds7

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

N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 103150121) has the molecular formula C14H21F3N2OS and a molecular weight of 322.40 g/mol. Its IUPAC name is N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID103150121
Molecular FormulaC14H21F3N2OS
Molecular Weight322.40 g/mol
Exact Mass322.13
IUPAC NameN-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(CCOCC(F)(F)F)sc21
InChIInChI=1S/C14H21F3N2OS/c1-2-7-18-10-4-3-5-11-13(10)21-12(19-11)6-8-20-9-14(15,16)17/h10,18H,2-9H2,1H3
InChIKeyVBUKHGSXHVPNTO-UHFFFAOYSA-N
XLogP3.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.64
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 N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 103150121) is N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCCNC1CCCc2nc(CCOCC(F)(F)F)sc21.
What is the InChIKey of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is VBUKHGSXHVPNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2OS/c1-2-7-18-10-4-3-5-11-13(10)21-12(19-11)6-8-20-9-14(15,16)17/h10,18H,2-9H2,1H3.
What are the key properties of N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 322.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 103150121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).