4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline

C22H14BrCl2F6N — CID 171614624

IUPAC4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2Cl)c2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C22H14BrCl2F6N/c23-17-5-7-18(8-6-17)32(11-13-1-3-15(9-19(13)24)21(26,27)28)12-14-2-4-16(10-20(14)25)22(29,30)31/h1-10H,11-12H2
InChIKeyYBXQVOQAMTZOJX-UHFFFAOYSA-N
MW557.16 g/mol
LogP9.00
Rot. Bonds5

About 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline

4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 171614624) has the molecular formula C22H14BrCl2F6N and a molecular weight of 557.16 g/mol. Its IUPAC name is 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID171614624
Molecular FormulaC22H14BrCl2F6N
Molecular Weight557.16 g/mol
Exact Mass554.96
IUPAC Name4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2Cl)c2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C22H14BrCl2F6N/c23-17-5-7-18(8-6-17)32(11-13-1-3-15(9-19(13)24)21(26,27)28)12-14-2-4-16(10-20(14)25)22(29,30)31/h1-10H,11-12H2
InChIKeyYBXQVOQAMTZOJX-UHFFFAOYSA-N
XLogP9.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.16
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614623
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
CID 104573758
2-chloro-1-iodo-4-(trifluoromethyl)benzene
CID 2736612
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
CID 144833057
5-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole
CID 129168780
2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 2781729
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
(2R)-2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 6933471
2-chloro-4-(trifluoromethyl)phenol
CID 2736603
2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene
CID 66608127

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline (CID 171614624) is 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2Cl)c2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is YBXQVOQAMTZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2F6N/c23-17-5-7-18(8-6-17)32(11-13-1-3-15(9-19(13)24)21(26,27)28)12-14-2-4-16(10-20(14)25)22(29,30)31/h1-10H,11-12H2.
What are the key properties of 4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline?
4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 557.16 g/mol, XLogP of 9.00, 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[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 171614624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).