6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

C16H9F3N2OS — CID 58797707

IUPAC6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(OCc3ccccc3C(F)(F)F)cc2s1
InChIInChI=1S/C16H9F3N2OS/c17-16(18,19)12-4-2-1-3-10(12)9-22-11-5-6-13-14(7-11)23-15(8-20)21-13/h1-7H,9H2
InChIKeyPQRLXBBBCKPDNZ-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.77
Rot. Bonds3

About 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (PubChem CID 58797707) has the molecular formula C16H9F3N2OS and a molecular weight of 334.32 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
PubChem CID58797707
Molecular FormulaC16H9F3N2OS
Molecular Weight334.32 g/mol
Exact Mass334.04
IUPAC Name6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(OCc3ccccc3C(F)(F)F)cc2s1
InChIInChI=1S/C16H9F3N2OS/c17-16(18,19)12-4-2-1-3-10(12)9-22-11-5-6-13-14(7-11)23-15(8-20)21-13/h1-7H,9H2
InChIKeyPQRLXBBBCKPDNZ-UHFFFAOYSA-N
XLogP4.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 59248628
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 71256685
4-[[2-(trifluoromethyl)phenyl]methoxy]benzene-1,2-diamine
CID 69306733
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline
CID 21469327
ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 144534720
6-(1H-indol-6-ylamino)-4-[[2-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonitrile
CID 171850947
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
CID 153366591
6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
CID 155231565
7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
CID 71053583

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (CID 58797707) is 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc(OCc3ccccc3C(F)(F)F)cc2s1.
What is the InChIKey of 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is PQRLXBBBCKPDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2OS/c17-16(18,19)12-4-2-1-3-10(12)9-22-11-5-6-13-14(7-11)23-15(8-20)21-13/h1-7H,9H2.
What are the key properties of 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 334.32 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 58797707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).