ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate

C17H19ClF3NO3 — CID 139231366

IUPACethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
SMILESCCOC(=O)C#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H19ClF3NO3/c1-5-25-14(23)8-9-16(24,17(19,20)21)12-10-11(18)6-7-13(12)22-15(2,3)4/h6-7,10,22,24H,5H2,1-4H3
InChIKeyFHGIDNYXUYLBTC-UHFFFAOYSA-N
MW377.79 g/mol
LogP3.87
Rot. Bonds3

About ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate

ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate (PubChem CID 139231366) has the molecular formula C17H19ClF3NO3 and a molecular weight of 377.79 g/mol. Its IUPAC name is ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
PubChem CID139231366
Molecular FormulaC17H19ClF3NO3
Molecular Weight377.79 g/mol
Exact Mass377.10
IUPAC Nameethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
SMILESCCOC(=O)C#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H19ClF3NO3/c1-5-25-14(23)8-9-16(24,17(19,20)21)12-10-11(18)6-7-13(12)22-15(2,3)4/h6-7,10,22,24H,5H2,1-4H3
InChIKeyFHGIDNYXUYLBTC-UHFFFAOYSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
The IUPAC name of ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate (CID 139231366) is ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate.
What is the SMILES notation for ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
The canonical SMILES for ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate is CCOC(=O)C#CC(O)(c1cc(Cl)ccc1NC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
The InChIKey is FHGIDNYXUYLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO3/c1-5-25-14(23)8-9-16(24,17(19,20)21)12-10-11(18)6-7-13(12)22-15(2,3)4/h6-7,10,22,24H,5H2,1-4H3.
What are the key properties of ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate?
ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate has a molecular weight of 377.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate is sourced from PubChem (CID 139231366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).