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

C12H17BFNO2 — CID 44755207

IUPAC3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2F)OC1(C)C
InChIInChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,15H2,1-4H3
InChIKeyFLMNWVXAEGUVNY-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.71
Rot. Bonds1

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

3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 44755207) has the molecular formula C12H17BFNO2 and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID44755207
Molecular FormulaC12H17BFNO2
Molecular Weight237.08 g/mol
Exact Mass237.13
IUPAC Name3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2F)OC1(C)C
InChIInChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,15H2,1-4H3
InChIKeyFLMNWVXAEGUVNY-UHFFFAOYSA-N
XLogP1.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
CID 44399654
4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734620
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734652
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734655
4-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)aniline
CID 58452920
2-(Methanesulfonylamino)phenylboronic acid pinacol ester
CID 4356525
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 16086089
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
CID 17750242
2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 17906172
2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 44118796
2-(2-Fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 51034464
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57362342

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 44755207) is 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2F)OC1(C)C.
What is the InChIKey of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is FLMNWVXAEGUVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,15H2,1-4H3.
What are the key properties of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 237.08 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 44755207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).