ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate

C13H15F4NO2 — CID 107303292

IUPACethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
SMILESCCOC(=O)CCCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H15F4NO2/c1-2-20-12(19)4-3-7-18-11-6-5-9(8-10(11)14)13(15,16)17/h5-6,8,18H,2-4,7H2,1H3
InChIKeyBFGCQRIOPHHQAL-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate

ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate (PubChem CID 107303292) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
PubChem CID107303292
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Nameethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
SMILESCCOC(=O)CCCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H15F4NO2/c1-2-20-12(19)4-3-7-18-11-6-5-9(8-10(11)14)13(15,16)17/h5-6,8,18H,2-4,7H2,1H3
InChIKeyBFGCQRIOPHHQAL-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.60
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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Related Compounds

5-[2-fluoro-4-(trifluoromethyl)anilino]pentanamide
CID 106238921
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
3-[2-fluoro-4-(trifluoromethyl)anilino]propanoic acid
CID 107303235
4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 154023539
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
CID 134008850
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
CID 168652302
N-(4-chlorobutyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107304185

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate (CID 107303292) is ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate is CCOC(=O)CCCNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate?
The InChIKey is BFGCQRIOPHHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-2-20-12(19)4-3-7-18-11-6-5-9(8-10(11)14)13(15,16)17/h5-6,8,18H,2-4,7H2,1H3.
What are the key properties of ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate?
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate has a molecular weight of 293.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 107303292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).