ethyl 3-[4-(trifluoromethyl)anilino]pentanoate

C14H18F3NO2 — CID 76725053

IUPACethyl 3-[4-(trifluoromethyl)anilino]pentanoate
SMILESCCOC(=O)CC(CC)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-3-11(9-13(19)20-4-2)18-12-7-5-10(6-8-12)14(15,16)17/h5-8,11,18H,3-4,9H2,1-2H3
InChIKeyHDIIZGDDKNAVTN-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.85
Rot. Bonds6

About ethyl 3-[4-(trifluoromethyl)anilino]pentanoate

ethyl 3-[4-(trifluoromethyl)anilino]pentanoate (PubChem CID 76725053) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethyl)anilino]pentanoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethyl)anilino]pentanoate
PubChem CID76725053
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-[4-(trifluoromethyl)anilino]pentanoate
SMILESCCOC(=O)CC(CC)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-3-11(9-13(19)20-4-2)18-12-7-5-10(6-8-12)14(15,16)17/h5-8,11,18H,3-4,9H2,1-2H3
InChIKeyHDIIZGDDKNAVTN-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethyl)anilino]pentanoate?
The IUPAC name of ethyl 3-[4-(trifluoromethyl)anilino]pentanoate (CID 76725053) is ethyl 3-[4-(trifluoromethyl)anilino]pentanoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethyl)anilino]pentanoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethyl)anilino]pentanoate is CCOC(=O)CC(CC)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(trifluoromethyl)anilino]pentanoate?
The InChIKey is HDIIZGDDKNAVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-11(9-13(19)20-4-2)18-12-7-5-10(6-8-12)14(15,16)17/h5-8,11,18H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-[4-(trifluoromethyl)anilino]pentanoate?
ethyl 3-[4-(trifluoromethyl)anilino]pentanoate has a molecular weight of 289.30 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethyl)anilino]pentanoate is sourced from PubChem (CID 76725053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).