(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

C46H35F13N2O3S — CID 163958335

IUPAC(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
SMILESCc1cc(C(C)(C)C)cc(C)c1S(F)(F)F.N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)CC(F)C3(F)F)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)CC(F)C3=O)c1
InChIInChI=1S/C17H9F6NO.C17H9F4NO2.C12H17F3S/c18-9-3-8(7-24)4-10(5-9)25-13-2-1-12-11(15(13)16(20)21)6-14(19)17(12,22)23;1-22-9-4-8(18)5-10(6-9)24-14-3-2-11-12(15(14)17(20)21)7-13(19)16(11)23;1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h1-5,14,16H,6H2;2-6,13,17H,7H2;6-7H,1-5H3
InChIKeySFILKAUKMQIMHB-UHFFFAOYSA-N
MW942.84 g/mol
LogP16.01
Rot. Bonds7

About (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

(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 (PubChem CID 163958335) has the molecular formula C46H35F13N2O3S and a molecular weight of 942.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163958335
Molecular FormulaC46H35F13N2O3S
Molecular Weight942.84 g/mol
Exact Mass942.22
IUPAC Name(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
SMILESCc1cc(C(C)(C)C)cc(C)c1S(F)(F)F.N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)CC(F)C3(F)F)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)CC(F)C3=O)c1
InChIInChI=1S/C17H9F6NO.C17H9F4NO2.C12H17F3S/c18-9-3-8(7-24)4-10(5-9)25-13-2-1-12-11(15(13)16(20)21)6-14(19)17(12,22)23;1-22-9-4-8(18)5-10(6-9)24-14-3-2-11-12(15(14)17(20)21)7-13(19)16(11)23;1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h1-5,14,16H,6H2;2-6,13,17H,7H2;6-7H,1-5H3
InChIKeySFILKAUKMQIMHB-UHFFFAOYSA-N
XLogP16.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.84
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
CID 163788871
3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 170565153
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
CID 138628507
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 145060308
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile
CID 146396405
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(C)(C)C)cc(C)c1S(F)(F)F.N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)CC(F)C3(F)F)c1.[C-]#[N+]c1cc(F)cc(Oc2ccc3c(c2C(F)F)CC(F)C3=O)c1.
What is the InChIKey of (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?
The InChIKey is SFILKAUKMQIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO.C17H9F4NO2.C12H17F3S/c18-9-3-8(7-24)4-10(5-9)25-13-2-1-12-11(15(13)16(20)21)6-14(19)17(12,22)23;1-22-9-4-8(18)5-10(6-9)24-14-3-2-11-12(15(14)17(20)21)7-13(19)16(11)23;1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h1-5,14,16H,6H2;2-6,13,17H,7H2;6-7H,1-5H3.
What are the key properties of (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?
(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 has a molecular weight of 942.84 g/mol, XLogP of 16.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163958335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).