1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol

C12H12F3NO3S — CID 83984896

IUPAC1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol
SMILESCC(O)(c1c[nH]c2ccc(S(C)(=O)=O)cc12)C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-11(17,12(13,14)15)9-6-16-10-4-3-7(5-8(9)10)20(2,18)19/h3-6,16-17H,1-2H3
InChIKeyZFMFTHYLVBIPKF-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.34
Rot. Bonds2

About 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol

1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol (PubChem CID 83984896) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol
PubChem CID83984896
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol
SMILESCC(O)(c1c[nH]c2ccc(S(C)(=O)=O)cc12)C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-11(17,12(13,14)15)9-6-16-10-4-3-7(5-8(9)10)20(2,18)19/h3-6,16-17H,1-2H3
InChIKeyZFMFTHYLVBIPKF-UHFFFAOYSA-N
XLogP2.34
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylsulfonyl-1H-indol-3-yl)ethanamine
CID 83984878
2-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 83985002
3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
2,3-dimethyl-5-(trifluoromethylsulfonyl)-1H-indole
CID 175352330
methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate
CID 72737260
2-(2,3-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 58543603
N-ethyl-N-methyl-2-(5-methylsulfonyl-1H-indol-3-yl)ethanamine;molecular hydrogen
CID 177026314
N-[2-(5-chloro-1H-indol-3-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide
CID 113084321
5-(4-methylsulfonylphenoxy)-1H-indole-3-carboxylic acid
CID 142778079
ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821319
ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate
CID 23237337

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol (CID 83984896) is 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol is CC(O)(c1c[nH]c2ccc(S(C)(=O)=O)cc12)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol?
The InChIKey is ZFMFTHYLVBIPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-11(17,12(13,14)15)9-6-16-10-4-3-7(5-8(9)10)20(2,18)19/h3-6,16-17H,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol?
1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol has a molecular weight of 307.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(5-methylsulfonyl-1H-indol-3-yl)propan-2-ol is sourced from PubChem (CID 83984896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).