(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol

C22H14F3NOS — CID 25362945

IUPAC(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
SMILESO[C@@](c1nc2ccccc2s1)(C1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C22H14F3NOS/c23-22(24,25)21(27,20-26-17-11-5-6-12-18(17)28-20)19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-12,19,27H/t21-/m1/s1
InChIKeyBCGDAAJHBREIOT-OAQYLSRUSA-N
MW397.42 g/mol
LogP5.86
Rot. Bonds2

About (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol

(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol (PubChem CID 25362945) has the molecular formula C22H14F3NOS and a molecular weight of 397.42 g/mol. Its IUPAC name is (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
PubChem CID25362945
Molecular FormulaC22H14F3NOS
Molecular Weight397.42 g/mol
Exact Mass397.07
IUPAC Name(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
SMILESO[C@@](c1nc2ccccc2s1)(C1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C22H14F3NOS/c23-22(24,25)21(27,20-26-17-11-5-6-12-18(17)28-20)19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-12,19,27H/t21-/m1/s1
InChIKeyBCGDAAJHBREIOT-OAQYLSRUSA-N
XLogP5.86
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-(3-hydroxypropyl)butanamide
CID 110888396
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
3-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 17442266
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
CID 10881727
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112811245
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol (CID 25362945) is (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol is O[C@@](c1nc2ccccc2s1)(C1c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol?
The InChIKey is BCGDAAJHBREIOT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H14F3NOS/c23-22(24,25)21(27,20-26-17-11-5-6-12-18(17)28-20)19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-12,19,27H/t21-/m1/s1.
What are the key properties of (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol?
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol has a molecular weight of 397.42 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 25362945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).