4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid

C21H23ClF3NO5 — CID 171848903

IUPAC4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C21H23ClF3NO5/c1-6-16(27)26(13-7-8-15(14(22)9-13)30-12-21(23,24)25)20(17(28)29)10-18(2,3)31-19(4,5)11-20/h1,7-9H,10-12H2,2-5H3,(H,28,29)
InChIKeyGBSBEXNMLQEISG-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.44
Rot. Bonds5

About 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid

4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid (PubChem CID 171848903) has the molecular formula C21H23ClF3NO5 and a molecular weight of 461.86 g/mol. Its IUPAC name is 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
PubChem CID171848903
Molecular FormulaC21H23ClF3NO5
Molecular Weight461.86 g/mol
Exact Mass461.12
IUPAC Name4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C21H23ClF3NO5/c1-6-16(27)26(13-7-8-15(14(22)9-13)30-12-21(23,24)25)20(17(28)29)10-18(2,3)31-19(4,5)11-20/h1,7-9H,10-12H2,2-5H3,(H,28,29)
InChIKeyGBSBEXNMLQEISG-UHFFFAOYSA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 171848766
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 171849111
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 171849069
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 171848797
4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
CID 171848811
1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid
CID 171849148
2-(3-chloro-4-propan-2-yloxy-N-prop-2-ynoylanilino)-3,3-dimethylbutanoic acid
CID 171848717

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
The IUPAC name of 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid (CID 171848903) is 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
The canonical SMILES for 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid is C#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)OC(C)(C)C1.
What is the InChIKey of 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
The InChIKey is GBSBEXNMLQEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO5/c1-6-16(27)26(13-7-8-15(14(22)9-13)30-12-21(23,24)25)20(17(28)29)10-18(2,3)31-19(4,5)11-20/h1,7-9H,10-12H2,2-5H3,(H,28,29).
What are the key properties of 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid?
4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid has a molecular weight of 461.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid is sourced from PubChem (CID 171848903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).