3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile

C17H8ClF6NO2 — CID 146523979

IUPAC3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C17H8ClF6NO2/c18-8-3-7(6-25)4-9(5-8)27-11-2-1-10-12(13(11)15(19)20)14(26)17(23,24)16(10,21)22/h1-5,14-15,26H
InChIKeyHUJQVVDKKJPQDC-UHFFFAOYSA-N
MW407.70 g/mol
LogP5.72
Rot. Bonds3

About 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile

3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile (PubChem CID 146523979) has the molecular formula C17H8ClF6NO2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
PubChem CID146523979
Molecular FormulaC17H8ClF6NO2
Molecular Weight407.70 g/mol
Exact Mass407.01
IUPAC Name3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)C3(F)F)c1
InChIInChI=1S/C17H8ClF6NO2/c18-8-3-7(6-25)4-9(5-8)27-11-2-1-10-12(13(11)15(19)20)14(26)17(23,24)16(10,21)22/h1-5,14-15,26H
InChIKeyHUJQVVDKKJPQDC-UHFFFAOYSA-N
XLogP5.72
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.70
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile 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

6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile
CID 159402619
6-(3,3-difluorocyclobutyl)oxy-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523519
3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
CID 162518166
3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 155713453
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
CID 155713461
CID 155713461
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420
CID 155713473
CID 155713473
3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile (CID 146523979) is 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)C3(F)F)c1.
What is the InChIKey of 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile?
The InChIKey is HUJQVVDKKJPQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6NO2/c18-8-3-7(6-25)4-9(5-8)27-11-2-1-10-12(13(11)15(19)20)14(26)17(23,24)16(10,21)22/h1-5,14-15,26H.
What are the key properties of 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile?
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile has a molecular weight of 407.70 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile is sourced from PubChem (CID 146523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).