2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline

C14H15FN2S — CID 82121960

IUPAC2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline
SMILESFc1ccccc1NCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H15FN2S/c15-10-5-1-2-6-11(10)16-9-14-17-12-7-3-4-8-13(12)18-14/h1-2,5-6,16H,3-4,7-9H2
InChIKeyMWWXWCNYLOUIOU-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.77
Rot. Bonds3

About 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline

2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline (PubChem CID 82121960) has the molecular formula C14H15FN2S and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline
PubChem CID82121960
Molecular FormulaC14H15FN2S
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline
SMILESFc1ccccc1NCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H15FN2S/c15-10-5-1-2-6-11(10)16-9-14-17-12-7-3-4-8-13(12)18-14/h1-2,5-6,16H,3-4,7-9H2
InChIKeyMWWXWCNYLOUIOU-UHFFFAOYSA-N
XLogP3.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline?
The IUPAC name of 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline (CID 82121960) is 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline is Fc1ccccc1NCc1nc2c(s1)CCCC2.
What is the InChIKey of 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline?
The InChIKey is MWWXWCNYLOUIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S/c15-10-5-1-2-6-11(10)16-9-14-17-12-7-3-4-8-13(12)18-14/h1-2,5-6,16H,3-4,7-9H2.
What are the key properties of 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline?
2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline has a molecular weight of 262.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline is sourced from PubChem (CID 82121960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).