2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol

C17H8ClF6NO2 — CID 162493420

IUPAC2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(Cl)C3(F)F)c1
InChIInChI=1S/C17H8ClF6NO2/c1-25-8-4-7(19)5-9(6-8)27-11-3-2-10-12(13(11)15(20)21)14(26)16(18,22)17(10,23)24/h2-6,14-15,26H
InChIKeyWNFFJAWTFVRCHL-UHFFFAOYSA-N
MW407.70 g/mol
LogP6.15
Rot. Bonds3

About 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol

2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol (PubChem CID 162493420) has the molecular formula C17H8ClF6NO2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol.

Molecular Properties

Compound Name2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
PubChem CID162493420
Molecular FormulaC17H8ClF6NO2
Molecular Weight407.70 g/mol
Exact Mass407.01
IUPAC Name2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
SMILES[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(Cl)C3(F)F)c1
InChIInChI=1S/C17H8ClF6NO2/c1-25-8-4-7(19)5-9(6-8)27-11-3-2-10-12(13(11)15(20)21)14(26)16(18,22)17(10,23)24/h2-6,14-15,26H
InChIKeyWNFFJAWTFVRCHL-UHFFFAOYSA-N
XLogP6.15
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.70
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol with MolForge

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Related Compounds

6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
(2S,3S,4S)-3,5,5,6,6-pentafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-2,4-diol
CID 164793018
(4S,5S,6S)-2,2,3,3,5,6-hexafluoro-8-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(11),7,9-trien-4-ol
CID 158335506
1,1,2,2,4,4-hexafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylene-3a,5-diol
CID 164935907
4-amino-5,5,6,6-tetrafluoro-10-(3-fluoro-5-isocyanophenoxy)tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-ol
CID 155641094
(3aS)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aS,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5S)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol;(3aR,5R)-1,1,2,2,4,4,5-heptafluoro-6-(3-fluoro-5-isocyanophenoxy)-3,5-dihydroacenaphthylen-3a-ol
CID 167626837
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
1,1,2,2-tetrafluoro-6-(3-fluoro-5-isocyanophenoxy)-4,5-dihydro-3H-acenaphthylen-3a-ol
CID 164935906
2-bromo-4-(difluoromethylsulfonyl)-1-(3-fluoro-5-isocyanophenoxy)benzene
CID 140735796
(4-tert-butyl-2,6-dimethylphenyl)-trifluoro-λ4-sulfane;4-(difluoromethyl)-2-fluoro-5-(3-fluoro-5-isocyanophenoxy)-2,3-dihydroinden-1-one;3-[[4-(difluoromethyl)-1,1,2-trifluoro-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile
CID 163958335
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol?
The IUPAC name of 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol (CID 162493420) is 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol.
What is the SMILES notation for 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol?
The canonical SMILES for 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol is [C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(Cl)C3(F)F)c1.
What is the InChIKey of 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol?
The InChIKey is WNFFJAWTFVRCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF6NO2/c1-25-8-4-7(19)5-9(6-8)27-11-3-2-10-12(13(11)15(20)21)14(26)16(18,22)17(10,23)24/h2-6,14-15,26H.
What are the key properties of 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol?
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol has a molecular weight of 407.70 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol is sourced from PubChem (CID 162493420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).