4-(fluoromethyl)-1,3-benzothiazole

C8H6FNS — CID 118597522

IUPAC4-(fluoromethyl)-1,3-benzothiazole
SMILESFCc1cccc2scnc12
InChIInChI=1S/C8H6FNS/c9-4-6-2-1-3-7-8(6)10-5-11-7/h1-3,5H,4H2
InChIKeyVVNFJAMLQNELKN-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.77
Rot. Bonds1

About 4-(fluoromethyl)-1,3-benzothiazole

4-(fluoromethyl)-1,3-benzothiazole (PubChem CID 118597522) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(fluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(fluoromethyl)-1,3-benzothiazole
PubChem CID118597522
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name4-(fluoromethyl)-1,3-benzothiazole
SMILESFCc1cccc2scnc12
InChIInChI=1S/C8H6FNS/c9-4-6-2-1-3-7-8(6)10-5-11-7/h1-3,5H,4H2
InChIKeyVVNFJAMLQNELKN-UHFFFAOYSA-N
XLogP2.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1,3-benzothiazole?
The IUPAC name of 4-(fluoromethyl)-1,3-benzothiazole (CID 118597522) is 4-(fluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-(fluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 4-(fluoromethyl)-1,3-benzothiazole is FCc1cccc2scnc12.
What is the InChIKey of 4-(fluoromethyl)-1,3-benzothiazole?
The InChIKey is VVNFJAMLQNELKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c9-4-6-2-1-3-7-8(6)10-5-11-7/h1-3,5H,4H2.
What are the key properties of 4-(fluoromethyl)-1,3-benzothiazole?
4-(fluoromethyl)-1,3-benzothiazole has a molecular weight of 167.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 118597522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).