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

C22H24F4N2OS — CID 22313945

IUPACN-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESCCN(CCF)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H24F4N2OS/c1-2-28(13-11-23)12-3-4-14-29-18-9-10-19-20(15-18)30-27-21(19)16-5-7-17(8-6-16)22(24,25)26/h5-10,15H,2-4,11-14H2,1H3
InChIKeyWKBNSUJKOPHJGS-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.43
Rot. Bonds10

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

N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (PubChem CID 22313945) has the molecular formula C22H24F4N2OS and a molecular weight of 440.51 g/mol. Its IUPAC name is N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
PubChem CID22313945
Molecular FormulaC22H24F4N2OS
Molecular Weight440.51 g/mol
Exact Mass440.15
IUPAC NameN-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine
SMILESCCN(CCF)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H24F4N2OS/c1-2-28(13-11-23)12-3-4-14-29-18-9-10-19-20(15-18)30-27-21(19)16-5-7-17(8-6-16)22(24,25)26/h5-10,15H,2-4,11-14H2,1H3
InChIKeyWKBNSUJKOPHJGS-UHFFFAOYSA-N
XLogP6.43
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.43
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-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The IUPAC name of N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine (CID 22313945) is N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine.
What is the SMILES notation for N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The canonical SMILES for N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is CCN(CCF)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
The InChIKey is WKBNSUJKOPHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2OS/c1-2-28(13-11-23)12-3-4-14-29-18-9-10-19-20(15-18)30-27-21(19)16-5-7-17(8-6-16)22(24,25)26/h5-10,15H,2-4,11-14H2,1H3.
What are the key properties of N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine?
N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine has a molecular weight of 440.51 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-fluoroethyl)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butan-1-amine is sourced from PubChem (CID 22313945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).