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

C22H29BFNO2 — CID 113249517

IUPACN-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline
SMILESCCN(Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1
InChIInChI=1S/C22H29BFNO2/c1-7-25(19-12-8-16(2)9-13-19)15-17-10-11-18(24)14-20(17)23-26-21(3,4)22(5,6)27-23/h8-14H,7,15H2,1-6H3
InChIKeyATNYIMMWDTVYIJ-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.46
Rot. Bonds5

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

N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline (PubChem CID 113249517) has the molecular formula C22H29BFNO2 and a molecular weight of 369.29 g/mol. Its IUPAC name is N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline
PubChem CID113249517
Molecular FormulaC22H29BFNO2
Molecular Weight369.29 g/mol
Exact Mass369.23
IUPAC NameN-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline
SMILESCCN(Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1
InChIInChI=1S/C22H29BFNO2/c1-7-25(19-12-8-16(2)9-13-19)15-17-10-11-18(24)14-20(17)23-26-21(3,4)22(5,6)27-23/h8-14H,7,15H2,1-6H3
InChIKeyATNYIMMWDTVYIJ-UHFFFAOYSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline with MolForge

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Related Compounds

2-[(N-ethyl-4-methylanilino)methyl]-4-fluoroaniline
CID 62002385
4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
CID 64768076
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228
4-N-[(2,4-difluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 63234183
2-[(N-ethyl-3-methylanilino)methyl]-4-fluoroaniline
CID 61076053
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
N-ethyl-N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-4-methylaniline
CID 107454589
3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline
CID 107347385
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
CID 79706917
N,N-diethyl-4-fluoroaniline
CID 592416
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
2-[(N-ethylanilino)methyl]-4-fluorophenol
CID 102978616

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline?
The IUPAC name of N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline (CID 113249517) is N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline.
What is the SMILES notation for N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline?
The canonical SMILES for N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline is CCN(Cc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline?
The InChIKey is ATNYIMMWDTVYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BFNO2/c1-7-25(19-12-8-16(2)9-13-19)15-17-10-11-18(24)14-20(17)23-26-21(3,4)22(5,6)27-23/h8-14H,7,15H2,1-6H3.
What are the key properties of N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline?
N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline has a molecular weight of 369.29 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline is sourced from PubChem (CID 113249517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).