N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C14H21BFNO2 — CID 59535342

IUPACN-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C14H21BFNO2/c1-6-17-12-8-7-10(9-11(12)16)15-18-13(2,3)14(4,5)19-15/h7-9,17H,6H2,1-5H3
InChIKeyZGDFNDCTCXNODH-UHFFFAOYSA-N
MW265.14 g/mol
LogP2.56
Rot. Bonds3

About N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 59535342) has the molecular formula C14H21BFNO2 and a molecular weight of 265.14 g/mol. Its IUPAC name is N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID59535342
Molecular FormulaC14H21BFNO2
Molecular Weight265.14 g/mol
Exact Mass265.16
IUPAC NameN-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C14H21BFNO2/c1-6-17-12-8-7-10(9-11(12)16)15-18-13(2,3)14(4,5)19-15/h7-9,17H,6H2,1-5H3
InChIKeyZGDFNDCTCXNODH-UHFFFAOYSA-N
XLogP2.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.56
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 N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 59535342) is N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ZGDFNDCTCXNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO2/c1-6-17-12-8-7-10(9-11(12)16)15-18-13(2,3)14(4,5)19-15/h7-9,17H,6H2,1-5H3.
What are the key properties of N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 265.14 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 59535342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).