3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline

C13H8F2N2S — CID 107795244

IUPAC3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(F)ccc3s2)c(F)c1
InChIInChI=1S/C13H8F2N2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyRYSLCDJJOTZXMB-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.82
Rot. Bonds1

About 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline

3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline (PubChem CID 107795244) has the molecular formula C13H8F2N2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
PubChem CID107795244
Molecular FormulaC13H8F2N2S
Molecular Weight262.28 g/mol
Exact Mass262.04
IUPAC Name3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(F)ccc3s2)c(F)c1
InChIInChI=1S/C13H8F2N2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2
InChIKeyRYSLCDJJOTZXMB-UHFFFAOYSA-N
XLogP3.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 114002272
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
2-(5-fluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxyaniline
CID 43305621
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
4-(2,4-difluorophenyl)-3-fluoroaniline
CID 57415152
5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
CID 54924634
2,6-dichloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 82830356
2-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-6-methylaniline
CID 134517914
4-(5-bromo-1,3-benzothiazol-2-yl)-3-chloroaniline
CID 61398960
2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine
CID 146253159
2-(2,4,6-trifluorophenyl)-1,3-benzothiazol-6-amine
CID 66202280
4-fluoro-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79511099

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline (CID 107795244) is 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline is Nc1ccc(-c2nc3cc(F)ccc3s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is RYSLCDJJOTZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2S/c14-7-1-4-12-11(5-7)17-13(18-12)9-3-2-8(16)6-10(9)15/h1-6H,16H2.
What are the key properties of 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline?
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 262.28 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 107795244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).