3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid

C12H14ClF3N2O2 — CID 68591458

IUPAC3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
SMILESCCNC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-2-18-9(11(19)20)5-6-3-7(12(14,15)16)10(17)8(13)4-6/h3-4,9,18H,2,5,17H2,1H3,(H,19,20)
InChIKeyWQGWDPDPXUREDZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.55
Rot. Bonds5

About 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid (PubChem CID 68591458) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
PubChem CID68591458
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid
SMILESCCNC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H14ClF3N2O2/c1-2-18-9(11(19)20)5-6-3-7(12(14,15)16)10(17)8(13)4-6/h3-4,9,18H,2,5,17H2,1H3,(H,19,20)
InChIKeyWQGWDPDPXUREDZ-UHFFFAOYSA-N
XLogP2.55
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68590716
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 174577868
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypentanoic acid
CID 66941934
2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 91119279
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 68591673
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
N-[(2R)-1-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-3-oxobutan-2-yl]acetamide
CID 162581370
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 68592706

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid?
The IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid (CID 68591458) is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid is CCNC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid?
The InChIKey is WQGWDPDPXUREDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-2-18-9(11(19)20)5-6-3-7(12(14,15)16)10(17)8(13)4-6/h3-4,9,18H,2,5,17H2,1H3,(H,19,20).
What are the key properties of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid?
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(ethylamino)propanoic acid is sourced from PubChem (CID 68591458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).