2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid

C12H15ClFNO3 — CID 61340503

IUPAC2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
SMILESCOCCNC(C)(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO3/c1-12(11(16)17,15-5-6-18-2)8-3-4-10(14)9(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyZRGZMCSLNLGMOU-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.01
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid

2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid (PubChem CID 61340503) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
PubChem CID61340503
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
SMILESCOCCNC(C)(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO3/c1-12(11(16)17,15-5-6-18-2)8-3-4-10(14)9(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyZRGZMCSLNLGMOU-UHFFFAOYSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
2-(4-hydroxyphenyl)-2-(2-methoxyethylamino)propanoic acid
CID 62540156
2-(4-ethylphenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55070744
2-(4-chlorophenyl)-2-(2-methoxyethylamino)propanamide
CID 62540328
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
2-anilino-2-(3-chloro-4-fluorophenyl)propanoic acid
CID 60991913
2-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891418
methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
CID 60990687
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)propanoic acid
CID 61001713
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
2-(3-chloro-4-fluorophenyl)-2-(cyclopropylmethylamino)propanamide
CID 54889480
methyl 2-(2-methoxyethylamino)-2-phenylpropanoate
CID 62541706

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid (CID 61340503) is 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid is COCCNC(C)(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid?
The InChIKey is ZRGZMCSLNLGMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-12(11(16)17,15-5-6-18-2)8-3-4-10(14)9(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid?
2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid has a molecular weight of 275.71 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid is sourced from PubChem (CID 61340503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).