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

C19H24BClFNO2S — CID 113249451

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)s1)Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BClFNO2S/c1-18(2)19(3,4)25-20(24-18)16-10-14(22)7-6-13(16)11-23(5)12-15-8-9-17(21)26-15/h6-10H,11-12H2,1-5H3
InChIKeyMHLHLKBPQMUWNF-UHFFFAOYSA-N
MW395.74 g/mol
LogP4.47
Rot. Bonds5

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

N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine (PubChem CID 113249451) has the molecular formula C19H24BClFNO2S and a molecular weight of 395.74 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine
PubChem CID113249451
Molecular FormulaC19H24BClFNO2S
Molecular Weight395.74 g/mol
Exact Mass395.13
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)s1)Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BClFNO2S/c1-18(2)19(3,4)25-20(24-18)16-10-14(22)7-6-13(16)11-23(5)12-15-8-9-17(21)26-15/h6-10H,11-12H2,1-5H3
InChIKeyMHLHLKBPQMUWNF-UHFFFAOYSA-N
XLogP4.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.74
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine
CID 113249472
[2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]methanamine
CID 63289452
N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline
CID 113249517
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]naphthalen-2-amine
CID 61439853
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117412
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228
N-(2-amino-5-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 61438327
1-(5-chlorothiophen-2-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 26509756
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698117
[(5-chlorothiophen-2-yl)methyl-methylamino]methyl-trifluoroboranuide
CID 63705419
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-(4-trimethylsilylphenyl)methanamine
CID 103438323

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 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) is N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine is CN(Cc1ccc(Cl)s1)Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine?
The InChIKey is MHLHLKBPQMUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BClFNO2S/c1-18(2)19(3,4)25-20(24-18)16-10-14(22)7-6-13(16)11-23(5)12-15-8-9-17(21)26-15/h6-10H,11-12H2,1-5H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine has a molecular weight of 395.74 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 113249451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).