methyl 3-[2-(trifluoromethyl)anilino]pentanoate

C13H16F3NO2 — CID 68572651

IUPACmethyl 3-[2-(trifluoromethyl)anilino]pentanoate
SMILESCCC(CC(=O)OC)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-3-9(8-12(18)19-2)17-11-7-5-4-6-10(11)13(14,15)16/h4-7,9,17H,3,8H2,1-2H3
InChIKeyMMCZAGHYOQTJMJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.46
Rot. Bonds5

About methyl 3-[2-(trifluoromethyl)anilino]pentanoate

methyl 3-[2-(trifluoromethyl)anilino]pentanoate (PubChem CID 68572651) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 3-[2-(trifluoromethyl)anilino]pentanoate.

Molecular Properties

Compound Namemethyl 3-[2-(trifluoromethyl)anilino]pentanoate
PubChem CID68572651
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 3-[2-(trifluoromethyl)anilino]pentanoate
SMILESCCC(CC(=O)OC)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-3-9(8-12(18)19-2)17-11-7-5-4-6-10(11)13(14,15)16/h4-7,9,17H,3,8H2,1-2H3
InChIKeyMMCZAGHYOQTJMJ-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(trifluoromethyl)anilino]pentanoate?
The IUPAC name of methyl 3-[2-(trifluoromethyl)anilino]pentanoate (CID 68572651) is methyl 3-[2-(trifluoromethyl)anilino]pentanoate.
What is the SMILES notation for methyl 3-[2-(trifluoromethyl)anilino]pentanoate?
The canonical SMILES for methyl 3-[2-(trifluoromethyl)anilino]pentanoate is CCC(CC(=O)OC)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[2-(trifluoromethyl)anilino]pentanoate?
The InChIKey is MMCZAGHYOQTJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-9(8-12(18)19-2)17-11-7-5-4-6-10(11)13(14,15)16/h4-7,9,17H,3,8H2,1-2H3.
What are the key properties of methyl 3-[2-(trifluoromethyl)anilino]pentanoate?
methyl 3-[2-(trifluoromethyl)anilino]pentanoate has a molecular weight of 275.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(trifluoromethyl)anilino]pentanoate is sourced from PubChem (CID 68572651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).