methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate

C12H15ClFNO2 — CID 83069851

IUPACmethyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-7(15-8(2)12(16)17-3)9-4-5-10(13)11(14)6-9/h4-8,15H,1-3H3/t7?,8-/m0/s1
InChIKeyBEPRYBZVJBRUND-MQWKRIRWSA-N
MW259.71 g/mol
LogP2.69
Rot. Bonds4

About methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate

methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate (PubChem CID 83069851) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
PubChem CID83069851
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-7(15-8(2)12(16)17-3)9-4-5-10(13)11(14)6-9/h4-8,15H,1-3H3/t7?,8-/m0/s1
InChIKeyBEPRYBZVJBRUND-MQWKRIRWSA-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 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 60781951
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829
2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]propanamide
CID 82993586
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115879364
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate (CID 83069851) is methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate is COC(=O)[C@H](C)NC(C)c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate?
The InChIKey is BEPRYBZVJBRUND-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(15-8(2)12(16)17-3)9-4-5-10(13)11(14)6-9/h4-8,15H,1-3H3/t7?,8-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate?
methyl (2S)-2-[1-(4-chloro-3-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 (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 83069851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).