ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate

C13H13F6NO2 — CID 86652692

IUPACethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO2/c1-3-22-11(21)7(2)20-8-4-5-9(12(14,15)16)10(6-8)13(17,18)19/h4-7,20H,3H2,1-2H3
InChIKeyDSGHRJRRFDDJBW-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate

ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate (PubChem CID 86652692) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
PubChem CID86652692
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO2/c1-3-22-11(21)7(2)20-8-4-5-9(12(14,15)16)10(6-8)13(17,18)19/h4-7,20H,3H2,1-2H3
InChIKeyDSGHRJRRFDDJBW-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
N-butan-2-yl-2-[4-methyl-3-(trifluoromethyl)anilino]propanamide
CID 60721218
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
2-[4-amino-3-(trifluoromethyl)anilino]propanamide
CID 43545460
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
2-[4-amino-3-(trifluoromethyl)anilino]-N-methylpropanamide
CID 54950316
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
N-(2-methylpropyl)-2-[4-methyl-3-(trifluoromethyl)anilino]propanamide
CID 60704100
ethyl 2-[2-amino-4-(trifluoromethyl)anilino]propanoate
CID 61498205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate (CID 86652692) is ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate is CCOC(=O)C(C)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate?
The InChIKey is DSGHRJRRFDDJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-3-22-11(21)7(2)20-8-4-5-9(12(14,15)16)10(6-8)13(17,18)19/h4-7,20H,3H2,1-2H3.
What are the key properties of ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate?
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate has a molecular weight of 329.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 86652692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).