5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine

C23H16F6N2OS — CID 171594861

IUPAC5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
SMILESFC(F)(F)c1ccc(CNc2nsc3ccc(OCc4ccc(C(F)(F)F)cc4)cc23)cc1
InChIInChI=1S/C23H16F6N2OS/c24-22(25,26)16-5-1-14(2-6-16)12-30-21-19-11-18(9-10-20(19)33-31-21)32-13-15-3-7-17(8-4-15)23(27,28)29/h1-11H,12-13H2,(H,30,31)
InChIKeyLKSFZYYUYNDPNH-UHFFFAOYSA-N
MW482.45 g/mol
LogP7.53
Rot. Bonds6

About 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine

5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine (PubChem CID 171594861) has the molecular formula C23H16F6N2OS and a molecular weight of 482.45 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
PubChem CID171594861
Molecular FormulaC23H16F6N2OS
Molecular Weight482.45 g/mol
Exact Mass482.09
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
SMILESFC(F)(F)c1ccc(CNc2nsc3ccc(OCc4ccc(C(F)(F)F)cc4)cc23)cc1
InChIInChI=1S/C23H16F6N2OS/c24-22(25,26)16-5-1-14(2-6-16)12-30-21-19-11-18(9-10-20(19)33-31-21)32-13-15-3-7-17(8-4-15)23(27,28)29/h1-11H,12-13H2,(H,30,31)
InChIKeyLKSFZYYUYNDPNH-UHFFFAOYSA-N
XLogP7.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine with MolForge

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Related Compounds

N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
CID 171594897
5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594873
7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594890
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
3-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-amine
CID 62881850
N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine
CID 58727227
N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 65273910
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-amine
CID 171594927
6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 70854816
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-5-[[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
CID 142762879
2-(chloromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 14425986

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine (CID 171594861) is 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine is FC(F)(F)c1ccc(CNc2nsc3ccc(OCc4ccc(C(F)(F)F)cc4)cc23)cc1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
The InChIKey is LKSFZYYUYNDPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2OS/c24-22(25,26)16-5-1-14(2-6-16)12-30-21-19-11-18(9-10-20(19)33-31-21)32-13-15-3-7-17(8-4-15)23(27,28)29/h1-11H,12-13H2,(H,30,31).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine has a molecular weight of 482.45 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 171594861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).