2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline

C19H19BrF3NO2 — CID 168905253

IUPAC2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/Oc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1Br
InChIInChI=1S/C19H19BrF3NO2/c1-4-11(2)10-25-18-12(3)15(9-16(24)17(18)20)13-5-7-14(8-6-13)26-19(21,22)23/h5-10H,4,24H2,1-3H3/b11-10+
InChIKeyXDWUTDRJYNETBO-ZHACJKMWSA-N
MW430.26 g/mol
LogP6.60
Rot. Bonds5

About 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline

2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905253) has the molecular formula C19H19BrF3NO2 and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905253
Molecular FormulaC19H19BrF3NO2
Molecular Weight430.26 g/mol
Exact Mass429.06
IUPAC Name2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/Oc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1Br
InChIInChI=1S/C19H19BrF3NO2/c1-4-11(2)10-25-18-12(3)15(9-16(24)17(18)20)13-5-7-14(8-6-13)26-19(21,22)23/h5-10H,4,24H2,1-3H3/b11-10+
InChIKeyXDWUTDRJYNETBO-ZHACJKMWSA-N
XLogP6.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methoxy-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 154647698
2-Bromo-3-but-2-ynoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]aniline
CID 168904669
2-bromo-5-[4-(1,1-difluoroethyl)phenyl]-N,4-dimethyl-3-[(E)-2-methylbut-1-enoxy]aniline
CID 168904957
3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5-[(E)-2-methylbut-1-enoxy]aniline
CID 168905147
3-Methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane
CID 168905203
2-Ethenyl-3-methoxy-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;propane
CID 168905559
8-bromo-3-ethyl-5-[4-(trifluoromethoxy)phenyl]-4H-chromen-7-amine
CID 168905574
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
Ethane;4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905597
4-Methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905598
2-Bromo-4-(4-fluorophenyl)-5-methoxyaniline
CID 168965016
2-Bromo-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 169942647

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168905253) is 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline is CC/C(C)=C/Oc1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1Br.
What is the InChIKey of 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is XDWUTDRJYNETBO-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19BrF3NO2/c1-4-11(2)10-25-18-12(3)15(9-16(24)17(18)20)13-5-7-14(8-6-13)26-19(21,22)23/h5-10H,4,24H2,1-3H3/b11-10+.
What are the key properties of 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline?
2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 430.26 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).