5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline

C24H25BrFNO2 — CID 170423235

IUPAC5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)c(C)c(C)c2F)cc1
InChIInChI=1S/C24H25BrFNO2/c1-16-17(2)24(26)23(13-22(16)25)27(14-18-5-9-20(28-3)10-6-18)15-19-7-11-21(29-4)12-8-19/h5-13H,14-15H2,1-4H3
InChIKeyJTSSCDKEIGWEJT-UHFFFAOYSA-N
MW458.37 g/mol
LogP6.43
Rot. Bonds7

About 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline

5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline (PubChem CID 170423235) has the molecular formula C24H25BrFNO2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
PubChem CID170423235
Molecular FormulaC24H25BrFNO2
Molecular Weight458.37 g/mol
Exact Mass457.11
IUPAC Name5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)c(C)c(C)c2F)cc1
InChIInChI=1S/C24H25BrFNO2/c1-16-17(2)24(26)23(13-22(16)25)27(14-18-5-9-20(28-3)10-6-18)15-19-7-11-21(29-4)12-8-19/h5-13H,14-15H2,1-4H3
InChIKeyJTSSCDKEIGWEJT-UHFFFAOYSA-N
XLogP6.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 170357029
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-4-(1-methoxyprop-1-en-2-yl)aniline
CID 170356892
3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
CID 170357152
4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 170594308
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
2-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-bromo-3,5-difluoro-6-methylphenyl]acetaldehyde
CID 170357064
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
CID 170595354
CID 170595354
6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
CID 176695054

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline?
The IUPAC name of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline (CID 170423235) is 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline.
What is the SMILES notation for 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline?
The canonical SMILES for 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)c(C)c(C)c2F)cc1.
What is the InChIKey of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline?
The InChIKey is JTSSCDKEIGWEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFNO2/c1-16-17(2)24(26)23(13-22(16)25)27(14-18-5-9-20(28-3)10-6-18)15-19-7-11-21(29-4)12-8-19/h5-13H,14-15H2,1-4H3.
What are the key properties of 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline?
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline has a molecular weight of 458.37 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline is sourced from PubChem (CID 170423235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).