ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate

C23H25BrF3NO3 — CID 168904767

IUPACethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br
InChIInChI=1S/C21H19BrF3NO3.C2H6/c1-5-11-26(4)19-13(3)16(12-17(18(19)22)20(27)28-6-2)14-7-9-15(10-8-14)29-21(23,24)25;1-2/h7-10,12H,6H2,1-4H3;1-2H3
InChIKeyYMQPTLCXTNHCHJ-UHFFFAOYSA-N
MW500.36 g/mol
LogP6.94
Rot. Bonds5

About ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate

ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 168904767) has the molecular formula C23H25BrF3NO3 and a molecular weight of 500.36 g/mol. Its IUPAC name is ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
PubChem CID168904767
Molecular FormulaC23H25BrF3NO3
Molecular Weight500.36 g/mol
Exact Mass499.10
IUPAC Nameethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br
InChIInChI=1S/C21H19BrF3NO3.C2H6/c1-5-11-26(4)19-13(3)16(12-17(18(19)22)20(27)28-6-2)14-7-9-15(10-8-14)29-21(23,24)25;1-2/h7-10,12H,6H2,1-4H3;1-2H3
InChIKeyYMQPTLCXTNHCHJ-UHFFFAOYSA-N
XLogP6.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate 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

2-Bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 168904551
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 168904660
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904687
Ethane;methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate
CID 168904720
Methyl 3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-5-[methyl(prop-1-ynyl)amino]benzoate
CID 168904721
Ethane;ethyl 2-bromo-4-methyl-3-(prop-1-ynylamino)-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904800
Ethyl 2-bromo-4-methyl-3-(prop-1-ynylamino)-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904801
Ethane;ethyl 2-bromo-3-[difluoromethyl(prop-1-ynyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904850
Ethyl 2-bromo-3-[difluoromethyl(prop-1-ynyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904851
methyl 3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinoline-7-carboxylate
CID 168904898
Ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate (CID 168904767) is ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate is CC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(C(=O)OCC)c1Br.
What is the InChIKey of ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is YMQPTLCXTNHCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3NO3.C2H6/c1-5-11-26(4)19-13(3)16(12-17(18(19)22)20(27)28-6-2)14-7-9-15(10-8-14)29-21(23,24)25;1-2/h7-10,12H,6H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate?
ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 500.36 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 168904767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).