methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate

C12H15ClFNO2 — CID 116851552

IUPACmethyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
SMILESCOC(=O)C(N)CCc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-7-5-9(13)8(6-10(7)14)3-4-11(15)12(16)17-2/h5-6,11H,3-4,15H2,1-2H3
InChIKeyQBFKHGFWTYXKNM-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate

methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate (PubChem CID 116851552) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
PubChem CID116851552
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
SMILESCOC(=O)C(N)CCc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-7-5-9(13)8(6-10(7)14)3-4-11(15)12(16)17-2/h5-6,11H,3-4,15H2,1-2H3
InChIKeyQBFKHGFWTYXKNM-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116927514
2-amino-N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115179929
methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
CID 116851497
methyl 2-amino-4-(2,5-dimethoxy-4-methylphenyl)butanoate
CID 116851493
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
2-amino-N-[2-(2-chloro-5-fluoro-4-methylphenyl)ethyl]-N-methylacetamide
CID 115151796
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]carbamoyl bromide
CID 115193690
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-hydroxypropanamide
CID 115140743
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
3-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-1-amine
CID 116924706

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
The IUPAC name of methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate (CID 116851552) is methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate is COC(=O)C(N)CCc1cc(F)c(C)cc1Cl.
What is the InChIKey of methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
The InChIKey is QBFKHGFWTYXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7-5-9(13)8(6-10(7)14)3-4-11(15)12(16)17-2/h5-6,11H,3-4,15H2,1-2H3.
What are the key properties of methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate?
methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate has a molecular weight of 259.71 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoate is sourced from PubChem (CID 116851552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).