methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate

C11H13ClFNO2 — CID 103491904

IUPACmethyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1ccccc1F
InChIInChI=1S/C11H13ClFNO2/c1-16-11(15)9(12)7-14-6-8-4-2-3-5-10(8)13/h2-5,9,14H,6-7H2,1H3
InChIKeyAPKHXHADDPNHJO-UHFFFAOYSA-N
MW245.68 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate

methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate (PubChem CID 103491904) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate
PubChem CID103491904
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Namemethyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1ccccc1F
InChIInChI=1S/C11H13ClFNO2/c1-16-11(15)9(12)7-14-6-8-4-2-3-5-10(8)13/h2-5,9,14H,6-7H2,1H3
InChIKeyAPKHXHADDPNHJO-UHFFFAOYSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926
methyl 5-[(2-fluorophenyl)methylamino]-4-hydroxypentanoate
CID 115123586
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
CID 107887656
methyl 2-chloro-3-(2,3-difluorophenyl)propanoate
CID 83195193
methyl 2-chloro-3-[(4-methylphenyl)methylamino]propanoate
CID 103491747
2,2-difluoro-N-[(2-fluorophenyl)methyl]ethanamine
CID 60922653
1-[(2-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 111421975
methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
CID 103491622
methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 114332021
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate (CID 103491904) is methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate is COC(=O)C(Cl)CNCc1ccccc1F.
What is the InChIKey of methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate?
The InChIKey is APKHXHADDPNHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-16-11(15)9(12)7-14-6-8-4-2-3-5-10(8)13/h2-5,9,14H,6-7H2,1H3.
What are the key properties of methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate?
methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate has a molecular weight of 245.68 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 103491904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).