1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride

C14H22BClFNO2 — CID 119031387

IUPAC1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.Cl
InChIInChI=1S/C14H21BFNO2.ClH/c1-9(17)11-7-6-10(8-12(11)16)15-18-13(2,3)14(4,5)19-15;/h6-9H,17H2,1-5H3;1H
InChIKeySMULXKDNTGJNMJ-UHFFFAOYSA-N
MW301.60 g/mol
LogP2.57
Rot. Bonds2

About 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride

1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride (PubChem CID 119031387) has the molecular formula C14H22BClFNO2 and a molecular weight of 301.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
PubChem CID119031387
Molecular FormulaC14H22BClFNO2
Molecular Weight301.60 g/mol
Exact Mass301.14
IUPAC Name1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.Cl
InChIInChI=1S/C14H21BFNO2.ClH/c1-9(17)11-7-6-10(8-12(11)16)15-18-13(2,3)14(4,5)19-15;/h6-9H,17H2,1-5H3;1H
InChIKeySMULXKDNTGJNMJ-UHFFFAOYSA-N
XLogP2.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.60
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 124709301
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-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid
CID 69267642
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59126938
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998
2-(4-dimethylphosphoryl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 178024833
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride (CID 119031387) is 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride is CC(N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.Cl.
What is the InChIKey of 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
The InChIKey is SMULXKDNTGJNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO2.ClH/c1-9(17)11-7-6-10(8-12(11)16)15-18-13(2,3)14(4,5)19-15;/h6-9H,17H2,1-5H3;1H.
What are the key properties of 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride?
1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride has a molecular weight of 301.60 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 119031387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).