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

C12H15FN2S — CID 82688216

IUPAC4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc2cc(F)ccc2s1
InChIInChI=1S/C12H15FN2S/c1-8(7-14)2-5-12-15-10-6-9(13)3-4-11(10)16-12/h3-4,6,8H,2,5,7,14H2,1H3
InChIKeyHAIITLYJXPWYFW-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.96
Rot. Bonds4

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

4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine (PubChem CID 82688216) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
PubChem CID82688216
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc2cc(F)ccc2s1
InChIInChI=1S/C12H15FN2S/c1-8(7-14)2-5-12-15-10-6-9(13)3-4-11(10)16-12/h3-4,6,8H,2,5,7,14H2,1H3
InChIKeyHAIITLYJXPWYFW-UHFFFAOYSA-N
XLogP2.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
The IUPAC name of 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine (CID 82688216) is 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
The canonical SMILES for 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine is CC(CN)CCc1nc2cc(F)ccc2s1.
What is the InChIKey of 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
The InChIKey is HAIITLYJXPWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-8(7-14)2-5-12-15-10-6-9(13)3-4-11(10)16-12/h3-4,6,8H,2,5,7,14H2,1H3.
What are the key properties of 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine?
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine has a molecular weight of 238.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 82688216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).