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

C15H21BFNO4 — CID 154394877

IUPAC2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
SMILESCC1(C)OB(c2ccc(CCNC(=O)O)c(F)c2)OC1(C)C
InChIInChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)11-6-5-10(12(17)9-11)7-8-18-13(19)20/h5-6,9,18H,7-8H2,1-4H3,(H,19,20)
InChIKeyNGRWPXMWKUWFMC-UHFFFAOYSA-N
MW309.15 g/mol
LogP1.93
Rot. Bonds4

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

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid (PubChem CID 154394877) has the molecular formula C15H21BFNO4 and a molecular weight of 309.15 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
PubChem CID154394877
Molecular FormulaC15H21BFNO4
Molecular Weight309.15 g/mol
Exact Mass309.15
IUPAC Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
SMILESCC1(C)OB(c2ccc(CCNC(=O)O)c(F)c2)OC1(C)C
InChIInChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)11-6-5-10(12(17)9-11)7-8-18-13(19)20/h5-6,9,18H,7-8H2,1-4H3,(H,19,20)
InChIKeyNGRWPXMWKUWFMC-UHFFFAOYSA-N
XLogP1.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 174049415
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70816484
2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid
CID 87090023
2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249717
N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923254

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]ethylcarbamic acid?
The IUPAC name of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid (CID 154394877) is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid is CC1(C)OB(c2ccc(CCNC(=O)O)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
The InChIKey is NGRWPXMWKUWFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)11-6-5-10(12(17)9-11)7-8-18-13(19)20/h5-6,9,18H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid has a molecular weight of 309.15 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 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]ethylcarbamic acid is sourced from PubChem (CID 154394877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).