(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol

C18H16F3NO3 — CID 68906943

IUPAC(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1ccccc1OC(F)(F)F)n1ccc2ccccc21
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)25-16-8-4-2-6-13(16)17(15(24)11-23)22-10-9-12-5-1-3-7-14(12)22/h1-10,15,17,23-24H,11H2/t15-,17+/m1/s1
InChIKeyIYPXVUIWVPQGMR-WBVHZDCISA-N
MW351.32 g/mol
LogP3.48
Rot. Bonds5

About (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol

(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol (PubChem CID 68906943) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol
PubChem CID68906943
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1ccccc1OC(F)(F)F)n1ccc2ccccc21
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)25-16-8-4-2-6-13(16)17(15(24)11-23)22-10-9-12-5-1-3-7-14(12)22/h1-10,15,17,23-24H,11H2/t15-,17+/m1/s1
InChIKeyIYPXVUIWVPQGMR-WBVHZDCISA-N
XLogP3.48
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-indol-1-yl-3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 68906584
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
1-(2-chlorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol
CID 11688248
2-[7-(trifluoromethoxy)indol-1-yl]ethanol
CID 67255181
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
(1S,2R)-1-amino-3-phenyl-1-[2-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269826
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 103449289
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
CID 104809460
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol?
The IUPAC name of (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol (CID 68906943) is (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol?
The canonical SMILES for (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol is OC[C@@H](O)[C@H](c1ccccc1OC(F)(F)F)n1ccc2ccccc21.
What is the InChIKey of (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol?
The InChIKey is IYPXVUIWVPQGMR-WBVHZDCISA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-18(20,21)25-16-8-4-2-6-13(16)17(15(24)11-23)22-10-9-12-5-1-3-7-14(12)22/h1-10,15,17,23-24H,11H2/t15-,17+/m1/s1.
What are the key properties of (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol?
(2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol has a molecular weight of 351.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-indol-1-yl-3-[2-(trifluoromethoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 68906943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).