3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile

C17H12F4N2O4S — CID 138638150

IUPAC3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2[C@@H](N)CC3O)c1
InChIInChI=1S/C17H12F4N2O4S/c18-9-3-8(7-22)4-10(5-9)27-13-1-2-14(28(25,26)17(19,20)21)16-12(24)6-11(23)15(13)16/h1-5,11-12,24H,6,23H2/t11-,12?/m0/s1
InChIKeyIDFHIQYQDRWIJZ-PXYINDEMSA-N
MW416.35 g/mol
LogP3.22
Rot. Bonds3

About 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile

3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 138638150) has the molecular formula C17H12F4N2O4S and a molecular weight of 416.35 g/mol. Its IUPAC name is 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID138638150
Molecular FormulaC17H12F4N2O4S
Molecular Weight416.35 g/mol
Exact Mass416.05
IUPAC Name3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2[C@@H](N)CC3O)c1
InChIInChI=1S/C17H12F4N2O4S/c18-9-3-8(7-22)4-10(5-9)27-13-1-2-14(28(25,26)17(19,20)21)16-12(24)6-11(23)15(13)16/h1-5,11-12,24H,6,23H2/t11-,12?/m0/s1
InChIKeyIDFHIQYQDRWIJZ-PXYINDEMSA-N
XLogP3.22
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile (CID 138638150) is 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2[C@@H](N)CC3O)c1.
What is the InChIKey of 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is IDFHIQYQDRWIJZ-PXYINDEMSA-N. The full InChI is InChI=1S/C17H12F4N2O4S/c18-9-3-8(7-22)4-10(5-9)27-13-1-2-14(28(25,26)17(19,20)21)16-12(24)6-11(23)15(13)16/h1-5,11-12,24H,6,23H2/t11-,12?/m0/s1.
What are the key properties of 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 416.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 138638150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).