(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile

C16H9ClF3NO2 — CID 130289670

IUPAC(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C16H9ClF3NO2/c17-9-3-10(18)5-11(4-9)23-13-2-1-8(7-21)14-12(13)6-16(19,20)15(14)22/h1-5,15,22H,6H2/t15-/m0/s1
InChIKeyAARCVZWLQOKGCP-HNNXBMFYSA-N
MW339.70 g/mol
LogP4.37
Rot. Bonds2

About (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile

(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile (PubChem CID 130289670) has the molecular formula C16H9ClF3NO2 and a molecular weight of 339.70 g/mol. Its IUPAC name is (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
PubChem CID130289670
Molecular FormulaC16H9ClF3NO2
Molecular Weight339.70 g/mol
Exact Mass339.03
IUPAC Name(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C16H9ClF3NO2/c17-9-3-10(18)5-11(4-9)23-13-2-1-8(7-21)14-12(13)6-16(19,20)15(14)22/h1-5,15,22H,6H2/t15-/m0/s1
InChIKeyAARCVZWLQOKGCP-HNNXBMFYSA-N
XLogP4.37
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-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
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
(1S)-4-(3-chloro-5-fluorophenoxy)-7-methyl-2,3-dihydro-1H-inden-1-ol
CID 126738390
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
2-(3-bromo-5-fluorophenoxy)-5-chlorobenzonitrile
CID 81331684
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile?
The IUPAC name of (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile (CID 130289670) is (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile?
The canonical SMILES for (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile is N#Cc1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)C2.
What is the InChIKey of (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile?
The InChIKey is AARCVZWLQOKGCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H9ClF3NO2/c17-9-3-10(18)5-11(4-9)23-13-2-1-8(7-21)14-12(13)6-16(19,20)15(14)22/h1-5,15,22H,6H2/t15-/m0/s1.
What are the key properties of (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile?
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile has a molecular weight of 339.70 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 130289670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).