N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine

C20H21F3N2OS — CID 10178751

IUPACN,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESCN(C)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C20H21F3N2OS/c1-25(2)11-3-4-12-26-16-9-10-17-18(13-16)27-24-19(17)14-5-7-15(8-6-14)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyHTVDZSAAYOIGBC-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.70
Rot. Bonds7

About N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine

N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (PubChem CID 10178751) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
PubChem CID10178751
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC NameN,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESCN(C)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C20H21F3N2OS/c1-25(2)11-3-4-12-26-16-9-10-17-18(13-16)27-24-19(17)14-5-7-15(8-6-14)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyHTVDZSAAYOIGBC-UHFFFAOYSA-N
XLogP5.70
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
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,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The IUPAC name of N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (CID 10178751) is N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is CN(C)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The InChIKey is HTVDZSAAYOIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS/c1-25(2)11-3-4-12-26-16-9-10-17-18(13-16)27-24-19(17)14-5-7-15(8-6-14)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine has a molecular weight of 394.46 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is sourced from PubChem (CID 10178751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).