3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline

C23H20BrClF3NO2 — CID 170907615

IUPAC3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(C(F)(F)F)c(Br)c2)cc1
InChIInChI=1S/C23H20BrClF3NO2/c1-30-18-7-3-15(4-8-18)13-29(14-16-5-9-19(31-2)10-6-16)17-11-20(24)22(21(25)12-17)23(26,27)28/h3-12H,13-14H2,1-2H3
InChIKeyHMKOZUCGFPIXNQ-UHFFFAOYSA-N
MW514.77 g/mol
LogP7.35
Rot. Bonds7

About 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline

3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 170907615) has the molecular formula C23H20BrClF3NO2 and a molecular weight of 514.77 g/mol. Its IUPAC name is 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID170907615
Molecular FormulaC23H20BrClF3NO2
Molecular Weight514.77 g/mol
Exact Mass513.03
IUPAC Name3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(C(F)(F)F)c(Br)c2)cc1
InChIInChI=1S/C23H20BrClF3NO2/c1-30-18-7-3-15(4-8-18)13-29(14-16-5-9-19(31-2)10-6-16)17-11-20(24)22(21(25)12-17)23(26,27)28/h3-12H,13-14H2,1-2H3
InChIKeyHMKOZUCGFPIXNQ-UHFFFAOYSA-N
XLogP7.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 172607469
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
CID 170594396
CID 170594396
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
N-ethyl-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 138519666
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164875848
5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)-6-trimethylstannylpyrimidin-2-amine
CID 171756751
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline (CID 170907615) is 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(C(F)(F)F)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is HMKOZUCGFPIXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF3NO2/c1-30-18-7-3-15(4-8-18)13-29(14-16-5-9-19(31-2)10-6-16)17-11-20(24)22(21(25)12-17)23(26,27)28/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline?
3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 514.77 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170907615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).