3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile

C17H10F5NO3S — CID 134259145

IUPAC3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C17H10F5NO3S/c18-16(19)7-12-11(10-3-1-2-9(6-10)8-23)4-5-13(14(12)15(16)24)27(25,26)17(20,21)22/h1-6,15,24H,7H2/t15-/m0/s1
InChIKeyIQDZWZMMRWZRFQ-HNNXBMFYSA-N
MW403.33 g/mol
LogP3.74
Rot. Bonds2

About 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile

3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile (PubChem CID 134259145) has the molecular formula C17H10F5NO3S and a molecular weight of 403.33 g/mol. Its IUPAC name is 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
PubChem CID134259145
Molecular FormulaC17H10F5NO3S
Molecular Weight403.33 g/mol
Exact Mass403.03
IUPAC Name3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C17H10F5NO3S/c18-16(19)7-12-11(10-3-1-2-9(6-10)8-23)4-5-13(14(12)15(16)24)27(25,26)17(20,21)22/h1-6,15,24H,7H2/t15-/m0/s1
InChIKeyIQDZWZMMRWZRFQ-HNNXBMFYSA-N
XLogP3.74
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
CID 155214927
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 140843343
(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one
CID 134260258
2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
CID 134259212
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134599237
methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
CID 134259207
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
CID 145152937

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile?
The IUPAC name of 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile (CID 134259145) is 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile.
What is the SMILES notation for 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile?
The canonical SMILES for 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile is N#Cc1cccc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1.
What is the InChIKey of 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile?
The InChIKey is IQDZWZMMRWZRFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H10F5NO3S/c18-16(19)7-12-11(10-3-1-2-9(6-10)8-23)4-5-13(14(12)15(16)24)27(25,26)17(20,21)22/h1-6,15,24H,7H2/t15-/m0/s1.
What are the key properties of 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile?
3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile has a molecular weight of 403.33 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile is sourced from PubChem (CID 134259145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).