butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate

C13H15ClF3NO2 — CID 60680600

IUPACbutyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate
SMILESCCCCOC(=O)CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-2-3-6-20-12(19)8-18-11-5-4-9(14)7-10(11)13(15,16)17/h4-5,7,18H,2-3,6,8H2,1H3
InChIKeyTUSGJZYCWUOFHZ-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.11
Rot. Bonds6

About butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate

butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate (PubChem CID 60680600) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namebutyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate
PubChem CID60680600
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Namebutyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate
SMILESCCCCOC(=O)CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-2-3-6-20-12(19)8-18-11-5-4-9(14)7-10(11)13(15,16)17/h4-5,7,18H,2-3,6,8H2,1H3
InChIKeyTUSGJZYCWUOFHZ-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate?
The IUPAC name of butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate (CID 60680600) is butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate?
The canonical SMILES for butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate is CCCCOC(=O)CNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate?
The InChIKey is TUSGJZYCWUOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-2-3-6-20-12(19)8-18-11-5-4-9(14)7-10(11)13(15,16)17/h4-5,7,18H,2-3,6,8H2,1H3.
What are the key properties of butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate?
butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate has a molecular weight of 309.72 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-chloro-2-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 60680600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).