ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate

C19H28F3NO3 — CID 67087229

IUPACethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate
SMILESCCOC(=O)CCCCCCN(CC)c1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C19H28F3NO3/c1-3-23(12-8-6-5-7-9-18(25)26-4-2)17-11-10-16(19(20,21)22)13-15(17)14-24/h10-11,13,24H,3-9,12,14H2,1-2H3
InChIKeyXKVWALCGIXHMAH-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.54
Rot. Bonds11

About ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate

ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate (PubChem CID 67087229) has the molecular formula C19H28F3NO3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate
PubChem CID67087229
Molecular FormulaC19H28F3NO3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Nameethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate
SMILESCCOC(=O)CCCCCCN(CC)c1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C19H28F3NO3/c1-3-23(12-8-6-5-7-9-18(25)26-4-2)17-11-10-16(19(20,21)22)13-15(17)14-24/h10-11,13,24H,3-9,12,14H2,1-2H3
InChIKeyXKVWALCGIXHMAH-UHFFFAOYSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate?
The IUPAC name of ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate (CID 67087229) is ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate.
What is the SMILES notation for ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate?
The canonical SMILES for ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate is CCOC(=O)CCCCCCN(CC)c1ccc(C(F)(F)F)cc1CO.
What is the InChIKey of ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate?
The InChIKey is XKVWALCGIXHMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO3/c1-3-23(12-8-6-5-7-9-18(25)26-4-2)17-11-10-16(19(20,21)22)13-15(17)14-24/h10-11,13,24H,3-9,12,14H2,1-2H3.
What are the key properties of ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate?
ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate has a molecular weight of 375.43 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[N-ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]heptanoate is sourced from PubChem (CID 67087229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).