4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline

C14H9BrCl2F3N — CID 60789653

IUPAC4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cc(Cl)cc(Cl)c2)ccc1Br
InChIInChI=1S/C14H9BrCl2F3N/c15-13-2-1-11(6-12(13)14(18,19)20)21-7-8-3-9(16)5-10(17)4-8/h1-6,21H,7H2
InChIKeyKIWCKFBZQFVFAD-UHFFFAOYSA-N
MW399.04 g/mol
LogP6.39
Rot. Bonds3

About 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline

4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 60789653) has the molecular formula C14H9BrCl2F3N and a molecular weight of 399.04 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID60789653
Molecular FormulaC14H9BrCl2F3N
Molecular Weight399.04 g/mol
Exact Mass396.92
IUPAC Name4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cc(Cl)cc(Cl)c2)ccc1Br
InChIInChI=1S/C14H9BrCl2F3N/c15-13-2-1-11(6-12(13)14(18,19)20)21-7-8-3-9(16)5-10(17)4-8/h1-6,21H,7H2
InChIKeyKIWCKFBZQFVFAD-UHFFFAOYSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.04
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
4-[[4-bromo-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 43680396
4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107619278
4-bromo-N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43680371
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 106862738
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline (CID 60789653) is 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2cc(Cl)cc(Cl)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is KIWCKFBZQFVFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2F3N/c15-13-2-1-11(6-12(13)14(18,19)20)21-7-8-3-9(16)5-10(17)4-8/h1-6,21H,7H2.
What are the key properties of 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 399.04 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 60789653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).