2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

C17H19BF3NO2 — CID 172643989

IUPAC2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)c(C3CC3)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H19BF3NO2/c1-15(2)16(3,4)24-18(23-15)14-7-11(9-22)12(10-5-6-10)8-13(14)17(19,20)21/h7-8,10H,5-6H2,1-4H3
InChIKeyRBSSTCNJRICERW-UHFFFAOYSA-N
MW337.15 g/mol
LogP3.75
Rot. Bonds2

About 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 172643989) has the molecular formula C17H19BF3NO2 and a molecular weight of 337.15 g/mol. Its IUPAC name is 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID172643989
Molecular FormulaC17H19BF3NO2
Molecular Weight337.15 g/mol
Exact Mass337.15
IUPAC Name2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)c(C3CC3)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H19BF3NO2/c1-15(2)16(3,4)24-18(23-15)14-7-11(9-22)12(10-5-6-10)8-13(14)17(19,20)21/h7-8,10H,5-6H2,1-4H3
InChIKeyRBSSTCNJRICERW-UHFFFAOYSA-N
XLogP3.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416
5-chloro-4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172644796
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 172643950
methyl 4-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzoate
CID 172645175
2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645151
4-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170773826
2-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
CID 133055707
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288
2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169153989
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile (CID 172643989) is 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile is CC1(C)OB(c2cc(C#N)c(C3CC3)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is RBSSTCNJRICERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF3NO2/c1-15(2)16(3,4)24-18(23-15)14-7-11(9-22)12(10-5-6-10)8-13(14)17(19,20)21/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile?
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 337.15 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172643989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).