benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide

C25H30BF3NO4- — CID 158297583

IUPACbenzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2C[NH-])OC1(C)C.O=C(OCc1ccccc1)C1CC1
InChIInChI=1S/C14H18BF3NO2.C11H12O2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19;12-11(10-6-7-10)13-8-9-4-2-1-3-5-9/h5-7,19H,8H2,1-4H3;1-5,10H,6-8H2/q-1;
InChIKeyGMCFBPJUKPSVGP-UHFFFAOYSA-N
MW476.32 g/mol
LogP5.70
Rot. Bonds5

About benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide

benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide (PubChem CID 158297583) has the molecular formula C25H30BF3NO4- and a molecular weight of 476.32 g/mol. Its IUPAC name is benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide.

Molecular Properties

Compound Namebenzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide
PubChem CID158297583
Molecular FormulaC25H30BF3NO4-
Molecular Weight476.32 g/mol
Exact Mass476.22
IUPAC Namebenzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2C[NH-])OC1(C)C.O=C(OCc1ccccc1)C1CC1
InChIInChI=1S/C14H18BF3NO2.C11H12O2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19;12-11(10-6-7-10)13-8-9-4-2-1-3-5-9/h5-7,19H,8H2,1-4H3;1-5,10H,6-8H2/q-1;
InChIKeyGMCFBPJUKPSVGP-UHFFFAOYSA-N
XLogP5.70
TPSA68.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.32
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 86692346
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
N-benzyl-N-[[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 58565229
1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 143845435
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate
CID 175136912
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
benzyl piperidine-4-carboxylate;ethanol
CID 158740080

Frequently Asked Questions

What is the IUPAC name of benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide?
The IUPAC name of benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide (CID 158297583) is benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide.
What is the SMILES notation for benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide?
The canonical SMILES for benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide is CC1(C)OB(c2ccc(C(F)(F)F)cc2C[NH-])OC1(C)C.O=C(OCc1ccccc1)C1CC1.
What is the InChIKey of benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide?
The InChIKey is GMCFBPJUKPSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3NO2.C11H12O2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19;12-11(10-6-7-10)13-8-9-4-2-1-3-5-9/h5-7,19H,8H2,1-4H3;1-5,10H,6-8H2/q-1;.
What are the key properties of benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide?
benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide has a molecular weight of 476.32 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide is sourced from PubChem (CID 158297583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).