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

C22H25F3N2OS — CID 22314127

IUPACN,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESCCN(CC)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H25F3N2OS/c1-3-27(4-2)13-5-6-14-28-18-11-12-19-20(15-18)29-26-21(19)16-7-9-17(10-8-16)22(23,24)25/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyVVEPCIFIDRTNMU-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.48
Rot. Bonds9

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

N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (PubChem CID 22314127) has the molecular formula C22H25F3N2OS and a molecular weight of 422.52 g/mol. Its IUPAC name is N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
PubChem CID22314127
Molecular FormulaC22H25F3N2OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC NameN,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESCCN(CC)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H25F3N2OS/c1-3-27(4-2)13-5-6-14-28-18-11-12-19-20(15-18)29-26-21(19)16-7-9-17(10-8-16)22(23,24)25/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyVVEPCIFIDRTNMU-UHFFFAOYSA-N
XLogP6.48
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.48
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-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The IUPAC name of N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (CID 22314127) is N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.
What is the SMILES notation for N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The canonical SMILES for N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is CCN(CC)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The InChIKey is VVEPCIFIDRTNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2OS/c1-3-27(4-2)13-5-6-14-28-18-11-12-19-20(15-18)29-26-21(19)16-7-9-17(10-8-16)22(23,24)25/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine has a molecular weight of 422.52 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is sourced from PubChem (CID 22314127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).