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

C12H14ClF3N2O2 — CID 22184527

IUPACethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2/c1-2-20-11(19)9(17)5-6-3-7(12(14,15)16)10(18)8(13)4-6/h3-4,9H,2,5,17-18H2,1H3
InChIKeyMSTVDPNBJKPHHM-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 22184527) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID22184527
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2/c1-2-20-11(19)9(17)5-6-3-7(12(14,15)16)10(18)8(13)4-6/h3-4,9H,2,5,17-18H2,1H3
InChIKeyMSTVDPNBJKPHHM-UHFFFAOYSA-N
XLogP2.37
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionic acid-hydrochloride
CID 22184553
2-Amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22184554
Diethyl 2-acetylamino-2-(4-amino-3-chloro-5-trifluoromethyl-benzyl)-malonate
CID 22184598
(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid
CID 68590905
3-[[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methoxy-4-oxobutanoic acid
CID 68590907
(R)-2-amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionic acid
CID 68590975
(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid
CID 68591362
3-[[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid
CID 68591364
ethyl (R)-2-amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionate
CID 68591454
2-Amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 68591457
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
CID 68591458
Ethyl 2-amino-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]propanoate
CID 85968195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate (CID 22184527) is ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(N)Cc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MSTVDPNBJKPHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-2-20-11(19)9(17)5-6-3-7(12(14,15)16)10(18)8(13)4-6/h3-4,9H,2,5,17-18H2,1H3.
What are the key properties of ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate?
ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 310.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 22184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).