2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid

C13H15ClF3NO3 — CID 61491179

IUPAC2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid
SMILESO=C(O)CN(CCCOCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClF3NO3/c14-10-3-1-4-11(7-10)18(8-12(19)20)5-2-6-21-9-13(15,16)17/h1,3-4,7H,2,5-6,8-9H2,(H,19,20)
InChIKeyWTLOHGRHONNAGU-UHFFFAOYSA-N
MW325.71 g/mol
LogP3.20
Rot. Bonds8

About 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid

2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid (PubChem CID 61491179) has the molecular formula C13H15ClF3NO3 and a molecular weight of 325.71 g/mol. Its IUPAC name is 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid
PubChem CID61491179
Molecular FormulaC13H15ClF3NO3
Molecular Weight325.71 g/mol
Exact Mass325.07
IUPAC Name2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid
SMILESO=C(O)CN(CCCOCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClF3NO3/c14-10-3-1-4-11(7-10)18(8-12(19)20)5-2-6-21-9-13(15,16)17/h1,3-4,7H,2,5-6,8-9H2,(H,19,20)
InChIKeyWTLOHGRHONNAGU-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic 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

2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
CID 104648423
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
CID 61492761
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566938
2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
CID 61311488
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid (CID 61491179) is 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid is O=C(O)CN(CCCOCC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid?
The InChIKey is WTLOHGRHONNAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO3/c14-10-3-1-4-11(7-10)18(8-12(19)20)5-2-6-21-9-13(15,16)17/h1,3-4,7H,2,5-6,8-9H2,(H,19,20).
What are the key properties of 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid?
2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid has a molecular weight of 325.71 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid is sourced from PubChem (CID 61491179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).