2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate

C14H16F5NO2 — CID 91719554

IUPAC2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCN(CCOC(=O)C(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C14H16F5NO2/c1-3-20(11-6-4-5-10(2)9-11)7-8-22-12(21)13(15,16)14(17,18)19/h4-6,9H,3,7-8H2,1-2H3
InChIKeyYPTCRXCWUSFWBX-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.56
Rot. Bonds6

About 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate

2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91719554) has the molecular formula C14H16F5NO2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91719554
Molecular FormulaC14H16F5NO2
Molecular Weight325.28 g/mol
Exact Mass325.11
IUPAC Name2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCN(CCOC(=O)C(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C14H16F5NO2/c1-3-20(11-6-4-5-10(2)9-11)7-8-22-12(21)13(15,16)14(17,18)19/h4-6,9H,3,7-8H2,1-2H3
InChIKeyYPTCRXCWUSFWBX-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate (CID 91719554) is 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate is CCN(CCOC(=O)C(F)(F)C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is YPTCRXCWUSFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NO2/c1-3-20(11-6-4-5-10(2)9-11)7-8-22-12(21)13(15,16)14(17,18)19/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate?
2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 325.28 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-methylanilino)ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91719554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).