2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid

C17H25BFNO4 — CID 67448987

IUPAC2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid
SMILESCC(CN(C)C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C17H25BFNO4/c1-11(10-20(6)15(21)22)13-8-7-12(9-14(13)19)18-23-16(2,3)17(4,5)24-18/h7-9,11H,10H2,1-6H3,(H,21,22)
InChIKeyYHVPYSFCVKIPGO-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.84
Rot. Bonds4

About 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid (PubChem CID 67448987) has the molecular formula C17H25BFNO4 and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid
PubChem CID67448987
Molecular FormulaC17H25BFNO4
Molecular Weight337.20 g/mol
Exact Mass337.19
IUPAC Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid
SMILESCC(CN(C)C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C17H25BFNO4/c1-11(10-20(6)15(21)22)13-8-7-12(9-14(13)19)18-23-16(2,3)17(4,5)24-18/h7-9,11H,10H2,1-6H3,(H,21,22)
InChIKeyYHVPYSFCVKIPGO-UHFFFAOYSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid?
The IUPAC name of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid (CID 67448987) is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid.
What is the SMILES notation for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid?
The canonical SMILES for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid is CC(CN(C)C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid?
The InChIKey is YHVPYSFCVKIPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO4/c1-11(10-20(6)15(21)22)13-8-7-12(9-14(13)19)18-23-16(2,3)17(4,5)24-18/h7-9,11H,10H2,1-6H3,(H,21,22).
What are the key properties of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid?
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid has a molecular weight of 337.20 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid is sourced from PubChem (CID 67448987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).