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

C22H25BrF3NO — CID 168904687

IUPAC2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CC)c1Br
InChIInChI=1S/C20H19BrF3NO.C2H6/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;1-2/h7-10,12H,6H2,1-4H3;1-2H3
InChIKeyUMKVEBTZEDMPGI-UHFFFAOYSA-N
MW456.35 g/mol
LogP7.33
Rot. Bonds4

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

2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane (PubChem CID 168904687) has the molecular formula C22H25BrF3NO and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane.

Molecular Properties

Compound Name2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
PubChem CID168904687
Molecular FormulaC22H25BrF3NO
Molecular Weight456.35 g/mol
Exact Mass455.11
IUPAC Name2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CC)c1Br
InChIInChI=1S/C20H19BrF3NO.C2H6/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;1-2/h7-10,12H,6H2,1-4H3;1-2H3
InChIKeyUMKVEBTZEDMPGI-UHFFFAOYSA-N
XLogP7.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 57.33
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

2-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606336
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-N,N-dimethyl-3,5-bis(trifluoromethyl)aniline
CID 139606341
3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904536
2-Bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 168904551
6-Bromo-2-[but-2-ynyl(methyl)amino]-3-methyl-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904609
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
2-bromo-3-(bromomethyl)-N,6-dimethyl-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904679
6-Bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile;ethane
CID 168904680
6-Bromo-3-methyl-2-[methyl(prop-1-ynyl)amino]-4-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 168904681
5-bromo-N-but-1-ynyl-N,2-dimethyl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168904728
6-Bromo-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(2-methylbut-1-enyl)amino]benzonitrile
CID 168904735
Ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904767

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;ethane?
The IUPAC name of 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane (CID 168904687) is 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane.
What is the SMILES notation for 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane?
The canonical SMILES for 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane is CC.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;ethane?
The InChIKey is UMKVEBTZEDMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NO.C2H6/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;1-2/h7-10,12H,6H2,1-4H3;1-2H3.
What are the key properties of 2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane?
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane has a molecular weight of 456.35 g/mol, XLogP of 7.33, 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;ethane is sourced from PubChem (CID 168904687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).