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

C15H24BClFNO2 — CID 119030942

IUPAC1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C15H23BFNO2.ClH/c1-14(2)15(3,4)20-16(19-14)12-9-11(10-18(5)6)7-8-13(12)17;/h7-9H,10H2,1-6H3;1H
InChIKeyKSISFUFRUJHSCG-UHFFFAOYSA-N
MW315.62 g/mol
LogP2.61
Rot. Bonds3

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

1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 119030942) has the molecular formula C15H24BClFNO2 and a molecular weight of 315.62 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID119030942
Molecular FormulaC15H24BClFNO2
Molecular Weight315.62 g/mol
Exact Mass315.16
IUPAC Name1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C15H23BFNO2.ClH/c1-14(2)15(3,4)20-16(19-14)12-9-11(10-18(5)6)7-8-13(12)17;/h7-9H,10H2,1-6H3;1H
InChIKeyKSISFUFRUJHSCG-UHFFFAOYSA-N
XLogP2.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.62
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
2-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 46739231
2-[4-(Azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46872199
4-Aminomethylphenylboronic acid pinacol ester
CID 2773208
Bis(2-chloroethyl)-methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azanium bromide
CID 56589514
4-((N,N-Dimethylamino)methyl)phenylboronic acid pinacol ester
CID 3460459
3-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 3803620
1-Methyl-4-{[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
CID 11023499
(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 16427086
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 16427088
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole
CID 18401795
1-{[4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
CID 18525779

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride (CID 119030942) is 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride is CN(C)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.Cl.
What is the InChIKey of 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is KSISFUFRUJHSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFNO2.ClH/c1-14(2)15(3,4)20-16(19-14)12-9-11(10-18(5)6)7-8-13(12)17;/h7-9H,10H2,1-6H3;1H.
What are the key properties of 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride?
1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 315.62 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 119030942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).