3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid

C11H13ClFNO2 — CID 112518494

IUPAC3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1cc(Cl)ccc1F
InChIInChI=1S/C11H13ClFNO2/c12-9-1-2-10(13)8(7-9)3-5-14-6-4-11(15)16/h1-2,7,14H,3-6H2,(H,15,16)
InChIKeyBISPCGCMCVWGDL-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.09
Rot. Bonds6

About 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid

3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid (PubChem CID 112518494) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid
PubChem CID112518494
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1cc(Cl)ccc1F
InChIInChI=1S/C11H13ClFNO2/c12-9-1-2-10(13)8(7-9)3-5-14-6-4-11(15)16/h1-2,7,14H,3-6H2,(H,15,16)
InChIKeyBISPCGCMCVWGDL-UHFFFAOYSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 1769580
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3-[(2-Phenylethyl)amino]propanoic acid hydrochloride
CID 9877961
3-[[2-(2-Chloro-6-fluorophenyl)acetyl]amino]propanoic acid
CID 3476851
4-(2-Chlorophenyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid
CID 145948336
3-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916914
3-{[(3-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916915
4-{[(2-Chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
CID 42935487
4-{[(3-Chlorophenyl)methyl]amino}butanoic acid hydrochloride
CID 42935495
3-(3-Chlorophenyl)azetidine; trifluoroacetic acid
CID 121552801
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]propanoic acid
CID 103047279
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CID 5063831

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid (CID 112518494) is 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid is O=C(O)CCNCCc1cc(Cl)ccc1F.
What is the InChIKey of 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid?
The InChIKey is BISPCGCMCVWGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c12-9-1-2-10(13)8(7-9)3-5-14-6-4-11(15)16/h1-2,7,14H,3-6H2,(H,15,16).
What are the key properties of 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid?
3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-fluorophenyl)ethylamino]propanoic acid is sourced from PubChem (CID 112518494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).