ethyl 3-(3,4,5-trifluoroanilino)butanoate

C12H14F3NO2 — CID 62809931

IUPACethyl 3-(3,4,5-trifluoroanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-3-18-11(17)4-7(2)16-8-5-9(13)12(15)10(14)6-8/h5-7,16H,3-4H2,1-2H3
InChIKeyAWGKKIIMRUECJY-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.86
Rot. Bonds5

About ethyl 3-(3,4,5-trifluoroanilino)butanoate

ethyl 3-(3,4,5-trifluoroanilino)butanoate (PubChem CID 62809931) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 3-(3,4,5-trifluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-(3,4,5-trifluoroanilino)butanoate
PubChem CID62809931
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl 3-(3,4,5-trifluoroanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3NO2/c1-3-18-11(17)4-7(2)16-8-5-9(13)12(15)10(14)6-8/h5-7,16H,3-4H2,1-2H3
InChIKeyAWGKKIIMRUECJY-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
2-(3,4,5-trifluoroanilino)propanamide
CID 62808882
ethyl 3-(4-bromo-3-methoxyanilino)butanoate
CID 82867925
ethyl 3-(4-propoxyanilino)butanoate
CID 62328151
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4,5-trifluoroanilino)butanoate?
The IUPAC name of ethyl 3-(3,4,5-trifluoroanilino)butanoate (CID 62809931) is ethyl 3-(3,4,5-trifluoroanilino)butanoate.
What is the SMILES notation for ethyl 3-(3,4,5-trifluoroanilino)butanoate?
The canonical SMILES for ethyl 3-(3,4,5-trifluoroanilino)butanoate is CCOC(=O)CC(C)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 3-(3,4,5-trifluoroanilino)butanoate?
The InChIKey is AWGKKIIMRUECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-18-11(17)4-7(2)16-8-5-9(13)12(15)10(14)6-8/h5-7,16H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(3,4,5-trifluoroanilino)butanoate?
ethyl 3-(3,4,5-trifluoroanilino)butanoate has a molecular weight of 261.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4,5-trifluoroanilino)butanoate is sourced from PubChem (CID 62809931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).