3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

C16H10F3NO2 — CID 141436626

IUPAC3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2cccc3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C16H10F3NO2/c17-10-4-9(8-20)5-11(6-10)22-14-3-1-2-12-13(14)7-16(18,19)15(12)21/h1-6,15,21H,7H2/t15-/m0/s1
InChIKeyYFDQWYVZRRQCTD-HNNXBMFYSA-N
MW305.26 g/mol
LogP3.71
Rot. Bonds2

About 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 141436626) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID141436626
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2cccc3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C16H10F3NO2/c17-10-4-9(8-20)5-11(6-10)22-14-3-1-2-12-13(14)7-16(18,19)15(12)21/h1-6,15,21H,7H2/t15-/m0/s1
InChIKeyYFDQWYVZRRQCTD-HNNXBMFYSA-N
XLogP3.71
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Imdatifan
CID 155214362
(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 122506276
2-[(5-Hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]benzonitrile
CID 16324658
4-(5-(Hydroxymethyl)-2-methoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11566011
3-fluoro-5-(((1R,2S,2aS)-1,2,3,3,4,4-hexafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155232523
2-(5-Hydroxypentoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 59492843
(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-sulfonamide
CID 117942969
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947104
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
3-Fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-2,2a,3,4-tetrahydrospiro[cyclopenta[cd]indene-1,1'-cyclopropan]-7-yl)oxy)benzonitrile
CID 155214315
3-fluoro-5-((1,3,3,4,4-pentafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214321

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (CID 141436626) is 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2cccc3c2CC(F)(F)[C@H]3O)c1.
What is the InChIKey of 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is YFDQWYVZRRQCTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-10-4-9(8-20)5-11(6-10)22-14-3-1-2-12-13(14)7-16(18,19)15(12)21/h1-6,15,21H,7H2/t15-/m0/s1.
What are the key properties of 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 305.26 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 141436626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).