3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile

C17H14FNO2 — CID 149471258

IUPAC3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
SMILESCc1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)CC2
InChIInChI=1S/C17H14FNO2/c1-10-2-5-16(14-3-4-15(20)17(10)14)21-13-7-11(9-19)6-12(18)8-13/h2,5-8,15,20H,3-4H2,1H3
InChIKeyZBKDINGJNXZROP-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.78
Rot. Bonds2

About 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile

3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile (PubChem CID 149471258) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
PubChem CID149471258
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
SMILESCc1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)CC2
InChIInChI=1S/C17H14FNO2/c1-10-2-5-16(14-3-4-15(20)17(10)14)21-13-7-11(9-19)6-12(18)8-13/h2,5-8,15,20H,3-4H2,1H3
InChIKeyZBKDINGJNXZROP-UHFFFAOYSA-N
XLogP3.78
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[7-(3-cyano-5-fluorophenoxy)-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfonamide
CID 151454405
3-[(7-ethoxysulfanyl-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 138637851
(1S)-4-(3-chloro-5-fluorophenoxy)-7-methyl-2,3-dihydro-1H-inden-1-ol
CID 126738390
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
CID 147132891
3-[[(8aR)-1,1,2,2-tetrafluoro-8a-hydroxy-7,8-dihydro-6H-acenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590227
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile (CID 149471258) is 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile is Cc1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)CC2.
What is the InChIKey of 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile?
The InChIKey is ZBKDINGJNXZROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-10-2-5-16(14-3-4-15(20)17(10)14)21-13-7-11(9-19)6-12(18)8-13/h2,5-8,15,20H,3-4H2,1H3.
What are the key properties of 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile?
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile is sourced from PubChem (CID 149471258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).