1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine

C21H26BClFNO2 — CID 113249472

IUPAC1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)cc1)Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H26BClFNO2/c1-20(2)21(3,4)27-22(26-20)19-12-18(24)11-8-16(19)14-25(5)13-15-6-9-17(23)10-7-15/h6-12H,13-14H2,1-5H3
InChIKeyFIWLMBJMGVFBSQ-UHFFFAOYSA-N
MW389.71 g/mol
LogP4.41
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine

1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine (PubChem CID 113249472) has the molecular formula C21H26BClFNO2 and a molecular weight of 389.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine
PubChem CID113249472
Molecular FormulaC21H26BClFNO2
Molecular Weight389.71 g/mol
Exact Mass389.17
IUPAC Name1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)cc1)Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H26BClFNO2/c1-20(2)21(3,4)27-22(26-20)19-12-18(24)11-8-16(19)14-25(5)13-15-6-9-17(23)10-7-15/h6-12H,13-14H2,1-5H3
InChIKeyFIWLMBJMGVFBSQ-UHFFFAOYSA-N
XLogP4.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 54.41
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

N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine
CID 113249451
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluoroaniline
CID 61414831
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 114264310
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
N-methyl-N-[(2-methylphenyl)methyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249464
[4-fluoro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769510
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)methanamine
CID 113250301
[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methylthiophen-2-yl]methanamine
CID 80727351
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylmethanamine
CID 47010663

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine (CID 113249472) is 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine is CN(Cc1ccc(Cl)cc1)Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine?
The InChIKey is FIWLMBJMGVFBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClFNO2/c1-20(2)21(3,4)27-22(26-20)19-12-18(24)11-8-16(19)14-25(5)13-15-6-9-17(23)10-7-15/h6-12H,13-14H2,1-5H3.
What are the key properties of 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine?
1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine has a molecular weight of 389.71 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine is sourced from PubChem (CID 113249472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).