2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline

C12H17BFNO2 — CID 143480328

IUPAC2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
SMILESCC1COB(c2ccc(N)c(F)c2)OC1(C)C
InChIInChI=1S/C12H17BFNO2/c1-8-7-16-13(17-12(8,2)3)9-4-5-11(15)10(14)6-9/h4-6,8H,7,15H2,1-3H3
InChIKeyVQBRYAUCFYFZSZ-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.56
Rot. Bonds1

About 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline

2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline (PubChem CID 143480328) has the molecular formula C12H17BFNO2 and a molecular weight of 237.08 g/mol. Its IUPAC name is 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
PubChem CID143480328
Molecular FormulaC12H17BFNO2
Molecular Weight237.08 g/mol
Exact Mass237.13
IUPAC Name2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
SMILESCC1COB(c2ccc(N)c(F)c2)OC1(C)C
InChIInChI=1S/C12H17BFNO2/c1-8-7-16-13(17-12(8,2)3)9-4-5-11(15)10(14)6-9/h4-6,8H,7,15H2,1-3H3
InChIKeyVQBRYAUCFYFZSZ-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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

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-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143480311
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane
CID 139609158
2-(4-dimethylphosphoryl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 178024833
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 124709301
2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14903224
1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 119031387
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
The IUPAC name of 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline (CID 143480328) is 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline.
What is the SMILES notation for 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
The canonical SMILES for 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline is CC1COB(c2ccc(N)c(F)c2)OC1(C)C.
What is the InChIKey of 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
The InChIKey is VQBRYAUCFYFZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2/c1-8-7-16-13(17-12(8,2)3)9-4-5-11(15)10(14)6-9/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline has a molecular weight of 237.08 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4,4,5-trimethyl-1,3,2-dioxaborinan-2-yl)aniline is sourced from PubChem (CID 143480328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).