ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate

C16H15ClF3NO3 — CID 170884863

IUPACethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C16H15ClF3NO3/c1-2-23-15(22)13(21)8-10-4-6-14(24-10)11-5-3-9(7-12(11)17)16(18,19)20/h3-7,13H,2,8,21H2,1H3
InChIKeyACPSSQAFCRGXQJ-UHFFFAOYSA-N
MW361.75 g/mol
LogP4.05
Rot. Bonds5

About ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate

ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate (PubChem CID 170884863) has the molecular formula C16H15ClF3NO3 and a molecular weight of 361.75 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
PubChem CID170884863
Molecular FormulaC16H15ClF3NO3
Molecular Weight361.75 g/mol
Exact Mass361.07
IUPAC Nameethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)o1
InChIInChI=1S/C16H15ClF3NO3/c1-2-23-15(22)13(21)8-10-4-6-14(24-10)11-5-3-9(7-12(11)17)16(18,19)20/h3-7,13H,2,8,21H2,1H3
InChIKeyACPSSQAFCRGXQJ-UHFFFAOYSA-N
XLogP4.05
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate (CID 170884863) is ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(-c2ccc(C(F)(F)F)cc2Cl)o1.
What is the InChIKey of ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
The InChIKey is ACPSSQAFCRGXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO3/c1-2-23-15(22)13(21)8-10-4-6-14(24-10)11-5-3-9(7-12(11)17)16(18,19)20/h3-7,13H,2,8,21H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate?
ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate has a molecular weight of 361.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate is sourced from PubChem (CID 170884863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).