N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline

C16H15BrF3NO3 — CID 3424882

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESCOc1cc(OC)c(CNc2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C16H15BrF3NO3/c1-22-14-8-15(23-2)13(17)7-10(14)9-21-11-3-5-12(6-4-11)24-16(18,19)20/h3-8,21H,9H2,1-2H3
InChIKeyYHTIZTGSEQVMJT-UHFFFAOYSA-N
MW406.20 g/mol
LogP4.98
Rot. Bonds6

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 3424882) has the molecular formula C16H15BrF3NO3 and a molecular weight of 406.20 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID3424882
Molecular FormulaC16H15BrF3NO3
Molecular Weight406.20 g/mol
Exact Mass405.02
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
SMILESCOc1cc(OC)c(CNc2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C16H15BrF3NO3/c1-22-14-8-15(23-2)13(17)7-10(14)9-21-11-3-5-12(6-4-11)24-16(18,19)20/h3-8,21H,9H2,1-2H3
InChIKeyYHTIZTGSEQVMJT-UHFFFAOYSA-N
XLogP4.98
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367909
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3-chloro-4-fluoroaniline
CID 1378381
4-bromo-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 3727924
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 43242984
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 51252631
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
2-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9404556
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 1115738

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline (CID 3424882) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline is COc1cc(OC)c(CNc2ccc(OC(F)(F)F)cc2)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is YHTIZTGSEQVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO3/c1-22-14-8-15(23-2)13(17)7-10(14)9-21-11-3-5-12(6-4-11)24-16(18,19)20/h3-8,21H,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 406.20 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 3424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).