N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline

C28H25BrFNO — CID 138970437

IUPACN,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline
SMILESCc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)c(OCc2ccccc2)c1Br
InChIInChI=1S/C28H25BrFNO/c1-21-25(30)17-26(28(27(21)29)32-20-24-15-9-4-10-16-24)31(18-22-11-5-2-6-12-22)19-23-13-7-3-8-14-23/h2-17H,18-20H2,1H3
InChIKeyXLESSZIBPRJOHF-UHFFFAOYSA-N
MW490.42 g/mol
LogP7.68
Rot. Bonds8

About N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline

N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline (PubChem CID 138970437) has the molecular formula C28H25BrFNO and a molecular weight of 490.42 g/mol. Its IUPAC name is N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline.

Molecular Properties

Compound NameN,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline
PubChem CID138970437
Molecular FormulaC28H25BrFNO
Molecular Weight490.42 g/mol
Exact Mass489.11
IUPAC NameN,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline
SMILESCc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)c(OCc2ccccc2)c1Br
InChIInChI=1S/C28H25BrFNO/c1-21-25(30)17-26(28(27(21)29)32-20-24-15-9-4-10-16-24)31(18-22-11-5-2-6-12-22)19-23-13-7-3-8-14-23/h2-17H,18-20H2,1H3
InChIKeyXLESSZIBPRJOHF-UHFFFAOYSA-N
XLogP7.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline?
The IUPAC name of N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline (CID 138970437) is N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline.
What is the SMILES notation for N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline?
The canonical SMILES for N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline is Cc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)c(OCc2ccccc2)c1Br.
What is the InChIKey of N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline?
The InChIKey is XLESSZIBPRJOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFNO/c1-21-25(30)17-26(28(27(21)29)32-20-24-15-9-4-10-16-24)31(18-22-11-5-2-6-12-22)19-23-13-7-3-8-14-23/h2-17H,18-20H2,1H3.
What are the key properties of N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline?
N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline has a molecular weight of 490.42 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-bromo-5-fluoro-4-methyl-2-phenylmethoxyaniline is sourced from PubChem (CID 138970437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).