2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline

C20H20BrF3N2O — CID 168904952

IUPAC2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1Br
InChIInChI=1S/C20H20BrF3N2O/c1-4-12(2)9-10-26-19-13(3)16(11-17(25)18(19)21)14-5-7-15(8-6-14)27-20(22,23)24/h5-11H,4,25H2,1-3H3/b12-9+,26-10+
InChIKeyOUSBYHFWDJTFGB-NXHUTPOJSA-N
MW441.29 g/mol
LogP6.96
Rot. Bonds5

About 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline

2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168904952) has the molecular formula C20H20BrF3N2O and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168904952
Molecular FormulaC20H20BrF3N2O
Molecular Weight441.29 g/mol
Exact Mass440.07
IUPAC Name2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1Br
InChIInChI=1S/C20H20BrF3N2O/c1-4-12(2)9-10-26-19-13(3)16(11-17(25)18(19)21)14-5-7-15(8-6-14)27-20(22,23)24/h5-11H,4,25H2,1-3H3/b12-9+,26-10+
InChIKeyOUSBYHFWDJTFGB-NXHUTPOJSA-N
XLogP6.96
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.29
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane
CID 168904781
2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
CID 168904782
2-bromo-3-N,4-dimethyl-3-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
CID 168904877
2-ethenyl-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905235
4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905543
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
2-Bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905591

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168904952) is 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline is CC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(N)c1Br.
What is the InChIKey of 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is OUSBYHFWDJTFGB-NXHUTPOJSA-N. The full InChI is InChI=1S/C20H20BrF3N2O/c1-4-12(2)9-10-26-19-13(3)16(11-17(25)18(19)21)14-5-7-15(8-6-14)27-20(22,23)24/h5-11H,4,25H2,1-3H3/b12-9+,26-10+.
What are the key properties of 2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 441.29 g/mol, XLogP of 6.96, 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)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168904952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).