2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine

C15H11F3N2S — CID 79754913

IUPAC2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F3N2S/c16-9-6-5-8(14(17)15(9)18)10(19)7-13-20-11-3-1-2-4-12(11)21-13/h1-6,10H,7,19H2
InChIKeyLNKRFSSVNJCXIB-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.96
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine

2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine (PubChem CID 79754913) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
PubChem CID79754913
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F3N2S/c16-9-6-5-8(14(17)15(9)18)10(19)7-13-20-11-3-1-2-4-12(11)21-13/h1-6,10H,7,19H2
InChIKeyLNKRFSSVNJCXIB-UHFFFAOYSA-N
XLogP3.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-1,3-benzothiazole
CID 79755788
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791130
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
2-(1,3-benzothiazol-2-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 43118621
2-(5-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 43185912
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
2-(1,3-benzothiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80738576
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
2-(1,3-benzothiazol-2-yl)-1-(5-ethylfuran-2-yl)ethanamine
CID 79095111

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine (CID 79754913) is 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine is NC(Cc1nc2ccccc2s1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
The InChIKey is LNKRFSSVNJCXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c16-9-6-5-8(14(17)15(9)18)10(19)7-13-20-11-3-1-2-4-12(11)21-13/h1-6,10H,7,19H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine has a molecular weight of 308.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine is sourced from PubChem (CID 79754913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).