4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C24H25BF6N2O3 — CID 86623735

IUPAC4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(c2ccc(OCCN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2)OC1(C)C
InChIInChI=1S/C24H25BF6N2O3/c1-21(2)22(3,4)36-25(35-21)17-6-9-19(10-7-17)34-12-11-33(15-23(26,27)28)18-8-5-16(14-32)20(13-18)24(29,30)31/h5-10,13H,11-12,15H2,1-4H3
InChIKeyPHWPFJBZOMZVIH-UHFFFAOYSA-N
MW514.28 g/mol
LogP5.32
Rot. Bonds7

About 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 86623735) has the molecular formula C24H25BF6N2O3 and a molecular weight of 514.28 g/mol. Its IUPAC name is 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID86623735
Molecular FormulaC24H25BF6N2O3
Molecular Weight514.28 g/mol
Exact Mass514.19
IUPAC Name4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(c2ccc(OCCN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2)OC1(C)C
InChIInChI=1S/C24H25BF6N2O3/c1-21(2)22(3,4)36-25(35-21)17-6-9-19(10-7-17)34-12-11-33(15-23(26,27)28)18-8-5-16(14-32)20(13-18)24(29,30)31/h5-10,13H,11-12,15H2,1-4H3
InChIKeyPHWPFJBZOMZVIH-UHFFFAOYSA-N
XLogP5.32
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.28
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
2-[4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 91408087
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 87523390
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001505

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 86623735) is 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CC1(C)OB(c2ccc(OCCN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)cc2)OC1(C)C.
What is the InChIKey of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PHWPFJBZOMZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BF6N2O3/c1-21(2)22(3,4)36-25(35-21)17-6-9-19(10-7-17)34-12-11-33(15-23(26,27)28)18-8-5-16(14-32)20(13-18)24(29,30)31/h5-10,13H,11-12,15H2,1-4H3.
What are the key properties of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 514.28 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86623735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).