5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole

C14H7F4NS — CID 59282961

IUPAC5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESFc1cc(-c2ccc3scnc3c2)ccc1C(F)(F)F
InChIInChI=1S/C14H7F4NS/c15-11-5-8(1-3-10(11)14(16,17)18)9-2-4-13-12(6-9)19-7-20-13/h1-7H
InChIKeyPVKMYNTYLACCRU-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.12
Rot. Bonds1

About 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole

5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole (PubChem CID 59282961) has the molecular formula C14H7F4NS and a molecular weight of 297.28 g/mol. Its IUPAC name is 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole
PubChem CID59282961
Molecular FormulaC14H7F4NS
Molecular Weight297.28 g/mol
Exact Mass297.02
IUPAC Name5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESFc1cc(-c2ccc3scnc3c2)ccc1C(F)(F)F
InChIInChI=1S/C14H7F4NS/c15-11-5-8(1-3-10(11)14(16,17)18)9-2-4-13-12(6-9)19-7-20-13/h1-7H
InChIKeyPVKMYNTYLACCRU-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
5-(1,3-benzothiazol-5-yl)-N,N-dimethylpyridin-2-amine
CID 59282921
5-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 25184445
4-bromo-5-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine
CID 107290360
5-(2-chlorophenyl)-1,3-benzothiazole
CID 178074687
4-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 122488012
6-[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 154846640
1,3-benzothiazol-5-ol
CID 3596506
1,3-benzothiazole-5-thiol
CID 14944486
5-(difluoromethyl)-1,3-benzothiazole
CID 84660003
4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrimidin-2-amine
CID 107290505

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole (CID 59282961) is 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole is Fc1cc(-c2ccc3scnc3c2)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The InChIKey is PVKMYNTYLACCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4NS/c15-11-5-8(1-3-10(11)14(16,17)18)9-2-4-13-12(6-9)19-7-20-13/h1-7H.
What are the key properties of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole has a molecular weight of 297.28 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 59282961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).