3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

C14H11FN2S — CID 114002272

IUPAC3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2nc(-c3ccc(N)cc3F)sc2c1
InChIInChI=1S/C14H11FN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3
InChIKeyVYMMUTFLPGDWSL-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.99
Rot. Bonds1

About 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 114002272) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID114002272
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2nc(-c3ccc(N)cc3F)sc2c1
InChIInChI=1S/C14H11FN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3
InChIKeyVYMMUTFLPGDWSL-UHFFFAOYSA-N
XLogP3.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.99
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

2,4-difluoro-5-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 79142624
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
6-chloro-2-(2-fluoro-5-methylphenyl)-1,3-benzothiazole
CID 102236319
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
4-fluoro-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79511099
3-fluoro-4-(2-fluoro-4-methylphenyl)aniline
CID 90222645
2-(2-bromophenyl)-6-methyl-1,3-benzothiazole
CID 50849818
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-amino-6-(6-methyl-1,3-benzothiazol-2-yl)phenol
CID 136980092
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 114002272) is 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is Cc1ccc2nc(-c3ccc(N)cc3F)sc2c1.
What is the InChIKey of 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is VYMMUTFLPGDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?
3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 258.32 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 114002272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).