1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid

C22H25ClF3NO4 — CID 171848766

IUPAC1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C22H25ClF3NO4/c1-6-17(28)27(14-7-8-16(15(23)9-14)31-13-22(24,25)26)21(18(29)30)11-19(2,3)10-20(4,5)12-21/h1,7-9H,10-13H2,2-5H3,(H,29,30)
InChIKeyWIEUFSQQLCVUKH-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.31
Rot. Bonds5

About 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid

1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid (PubChem CID 171848766) has the molecular formula C22H25ClF3NO4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
PubChem CID171848766
Molecular FormulaC22H25ClF3NO4
Molecular Weight459.89 g/mol
Exact Mass459.14
IUPAC Name1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C22H25ClF3NO4/c1-6-17(28)27(14-7-8-16(15(23)9-14)31-13-22(24,25)26)21(18(29)30)11-19(2,3)10-20(4,5)12-21/h1,7-9H,10-13H2,2-5H3,(H,29,30)
InChIKeyWIEUFSQQLCVUKH-UHFFFAOYSA-N
XLogP5.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
CID 171848903
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 171849069
(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-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 171848797
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
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
CID 171849105

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid (CID 171848766) is 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid is C#CC(=O)N(c1ccc(OCC(F)(F)F)c(Cl)c1)C1(C(=O)O)CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
The InChIKey is WIEUFSQQLCVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4/c1-6-17(28)27(14-7-8-16(15(23)9-14)31-13-22(24,25)26)21(18(29)30)11-19(2,3)10-20(4,5)12-21/h1,7-9H,10-13H2,2-5H3,(H,29,30).
What are the key properties of 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid?
1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid has a molecular weight of 459.89 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 171848766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).