4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline

C28H26Br2F2N2 — CID 160989196

IUPAC4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline
SMILESCc1cc(N(Cc2ccccc2)Cc2ccccc2)c(F)cc1Br.Cc1cc(N)c(F)cc1Br
InChIInChI=1S/C21H19BrFN.C7H7BrFN/c1-16-12-21(20(23)13-19(16)22)24(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-4-2-7(10)6(9)3-5(4)8/h2-13H,14-15H2,1H3;2-3H,10H2,1H3
InChIKeyTUJWWJSAYFIQJT-UHFFFAOYSA-N
MW588.33 g/mol
LogP8.58
Rot. Bonds5

About 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline

4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline (PubChem CID 160989196) has the molecular formula C28H26Br2F2N2 and a molecular weight of 588.33 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline
PubChem CID160989196
Molecular FormulaC28H26Br2F2N2
Molecular Weight588.33 g/mol
Exact Mass586.04
IUPAC Name4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline
SMILESCc1cc(N(Cc2ccccc2)Cc2ccccc2)c(F)cc1Br.Cc1cc(N)c(F)cc1Br
InChIInChI=1S/C21H19BrFN.C7H7BrFN/c1-16-12-21(20(23)13-19(16)22)24(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-4-2-7(10)6(9)3-5(4)8/h2-13H,14-15H2,1H3;2-3H,10H2,1H3
InChIKeyTUJWWJSAYFIQJT-UHFFFAOYSA-N
XLogP8.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.33
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-5-methylaniline;ethane
CID 177009828
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819
N,N-dibenzyl-4-bromo-2,3-dimethylaniline
CID 70557333
2-N,2-N-dibenzylbenzene-1,2-diamine
CID 23459358
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
N'-benzyl-N'-(5-bromo-4-methyl-2-pyridinyl)ethane-1,2-diamine
CID 114868985
N,N-dibenzyl-5-fluoro-4-methyl-2-phenylmethoxyaniline
CID 167437602
4-(aminomethyl)-N,N-dibenzyl-2-bromoaniline
CID 130164745
N,N-dibenzyl-6-bromo-5-fluoro-2-methoxypyridin-3-amine
CID 171619528
1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine
CID 66112076
3-N-benzyl-3-N-ethyl-4-methylbenzene-1,3-diamine
CID 62589958
4-N-benzyl-5-bromo-4-N-ethylpyridine-2,4-diamine
CID 131227921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline?
The IUPAC name of 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline (CID 160989196) is 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline.
What is the SMILES notation for 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline?
The canonical SMILES for 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline is Cc1cc(N(Cc2ccccc2)Cc2ccccc2)c(F)cc1Br.Cc1cc(N)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline?
The InChIKey is TUJWWJSAYFIQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN.C7H7BrFN/c1-16-12-21(20(23)13-19(16)22)24(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-4-2-7(10)6(9)3-5(4)8/h2-13H,14-15H2,1H3;2-3H,10H2,1H3.
What are the key properties of 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline?
4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline has a molecular weight of 588.33 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline is sourced from PubChem (CID 160989196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).