2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline

C20H19BrF3NO — CID 168904688

IUPAC2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CC)c1Br
InChIInChI=1S/C20H19BrF3NO/c1-5-11-25(4)19-13(3)17(12-14(6-2)18(19)21)15-7-9-16(10-8-15)26-20(22,23)24/h7-10,12H,6H2,1-4H3
InChIKeyBZNYDZWULAYMCG-UHFFFAOYSA-N
MW426.28 g/mol
LogP6.30
Rot. Bonds4

About 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline

2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168904688) has the molecular formula C20H19BrF3NO and a molecular weight of 426.28 g/mol. Its IUPAC name is 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168904688
Molecular FormulaC20H19BrF3NO
Molecular Weight426.28 g/mol
Exact Mass425.06
IUPAC Name2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CC)c1Br
InChIInChI=1S/C20H19BrF3NO/c1-5-11-25(4)19-13(3)17(12-14(6-2)18(19)21)15-7-9-16(10-8-15)26-20(22,23)24/h7-10,12H,6H2,1-4H3
InChIKeyBZNYDZWULAYMCG-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.28
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
N,2-dimethyl-5-nitro-N-prop-1-ynyl-3-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904697
ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905518
2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
CID 168905293
1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane
CID 168905180
(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
CID 168905465
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 59820952

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168904688) is 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline is CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CC)c1Br.
What is the InChIKey of 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is BZNYDZWULAYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NO/c1-5-11-25(4)19-13(3)17(12-14(6-2)18(19)21)15-7-9-16(10-8-15)26-20(22,23)24/h7-10,12H,6H2,1-4H3.
What are the key properties of 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline?
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 426.28 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168904688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).