4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline

C22H16BrF6N — CID 171614623

IUPAC4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrF6N/c23-19-9-11-20(12-10-19)30(13-15-1-5-17(6-2-15)21(24,25)26)14-16-3-7-18(8-4-16)22(27,28)29/h1-12H,13-14H2
InChIKeyUEEAQHKOTYXKIJ-UHFFFAOYSA-N
MW488.27 g/mol
LogP7.69
Rot. Bonds5

About 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline

4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 171614623) has the molecular formula C22H16BrF6N and a molecular weight of 488.27 g/mol. Its IUPAC name is 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID171614623
Molecular FormulaC22H16BrF6N
Molecular Weight488.27 g/mol
Exact Mass487.04
IUPAC Name4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrF6N/c23-19-9-11-20(12-10-19)30(13-15-1-5-17(6-2-15)21(24,25)26)14-16-3-7-18(8-4-16)22(27,28)29/h1-12H,13-14H2
InChIKeyUEEAQHKOTYXKIJ-UHFFFAOYSA-N
XLogP7.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.27
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614624
N-ethyl-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 138519666
N-[(4-bromophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-5-amine;oxalic acid
CID 70347037
2-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55330788
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-ethyl-4-(trifluoromethyl)aniline
CID 141180561
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
1-(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 62114714
1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
1-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 55521666
2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80679836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline (CID 171614623) is 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is UEEAQHKOTYXKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF6N/c23-19-9-11-20(12-10-19)30(13-15-1-5-17(6-2-15)21(24,25)26)14-16-3-7-18(8-4-16)22(27,28)29/h1-12H,13-14H2.
What are the key properties of 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline?
4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 488.27 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 171614623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).