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

C14H11FN2S — CID 79147705

IUPAC3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C14H11FN2S/c15-10-4-5-12-13(8-10)18-14(17-12)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2
InChIKeyIJELHZJMBZXDRO-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.61
Rot. Bonds2

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

3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 79147705) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID79147705
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nc3ccc(F)cc3s2)c1
InChIInChI=1S/C14H11FN2S/c15-10-4-5-12-13(8-10)18-14(17-12)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2
InChIKeyIJELHZJMBZXDRO-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.61
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-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345782
2-[(3-bromophenyl)methyl]-1,3-benzothiazol-6-amine
CID 66204024
3-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]aniline
CID 79148962
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
6-fluoro-1,3-benzothiazol-2-amine;hydrobromide
CID 139217681
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
3-[(2,5-difluorophenyl)methyl]aniline
CID 116925761
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline (CID 79147705) is 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline is Nc1cccc(Cc2nc3ccc(F)cc3s2)c1.
What is the InChIKey of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is IJELHZJMBZXDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c15-10-4-5-12-13(8-10)18-14(17-12)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2.
What are the key properties of 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline?
3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 258.32 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 79147705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).