phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C19H21BFNO4 — CID 100913429

IUPACphenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC1(C)OB(c2ccc(NC(=O)Oc3ccccc3)c(F)c2)OC1(C)C
InChIInChI=1S/C19H21BFNO4/c1-18(2)19(3,4)26-20(25-18)13-10-11-16(15(21)12-13)22-17(23)24-14-8-6-5-7-9-14/h5-12H,1-4H3,(H,22,23)
InChIKeySGAPTSMRSFLJCU-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.74
Rot. Bonds3

About phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 100913429) has the molecular formula C19H21BFNO4 and a molecular weight of 357.19 g/mol. Its IUPAC name is phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID100913429
Molecular FormulaC19H21BFNO4
Molecular Weight357.19 g/mol
Exact Mass357.15
IUPAC Namephenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC1(C)OB(c2ccc(NC(=O)Oc3ccccc3)c(F)c2)OC1(C)C
InChIInChI=1S/C19H21BFNO4/c1-18(2)19(3,4)26-20(25-18)13-10-11-16(15(21)12-13)22-17(23)24-14-8-6-5-7-9-14/h5-12H,1-4H3,(H,22,23)
InChIKeySGAPTSMRSFLJCU-UHFFFAOYSA-N
XLogP3.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 100913429) is phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC1(C)OB(c2ccc(NC(=O)Oc3ccccc3)c(F)c2)OC1(C)C.
What is the InChIKey of phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is SGAPTSMRSFLJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFNO4/c1-18(2)19(3,4)26-20(25-18)13-10-11-16(15(21)12-13)22-17(23)24-14-8-6-5-7-9-14/h5-12H,1-4H3,(H,22,23).
What are the key properties of phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 357.19 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 100913429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).