methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate

C12H15ClFNO2 — CID 60781995

IUPACmethyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-7(15-8(2)12(16)17-3)10-5-4-9(14)6-11(10)13/h4-8,15H,1-3H3
InChIKeyNOJBHGSVNLMAMH-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate

methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate (PubChem CID 60781995) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
PubChem CID60781995
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-7(15-8(2)12(16)17-3)10-5-4-9(14)6-11(10)13/h4-8,15H,1-3H3
InChIKeyNOJBHGSVNLMAMH-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 60781951
2-[1-(2-chloro-4-fluorophenyl)ethylamino]oxyacetamide
CID 112673275
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 43758401
2-(2-chloro-4-fluorophenyl)propanamide
CID 155026296
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
CID 82963202
methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
CID 83069851
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
(1S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367838
methyl 2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 81380721
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]propanoate
CID 43225088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate?
The IUPAC name of methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate (CID 60781995) is methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate is COC(=O)C(C)NC(C)c1ccc(F)cc1Cl.
What is the InChIKey of methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate?
The InChIKey is NOJBHGSVNLMAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(15-8(2)12(16)17-3)10-5-4-9(14)6-11(10)13/h4-8,15H,1-3H3.
What are the key properties of methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate?
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate has a molecular weight of 259.71 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 60781995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).