methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate

C12H15ClFNO2 — CID 112550265

IUPACmethyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO2/c1-3-15(8-11(16)17-2)7-9-5-4-6-10(14)12(9)13/h4-6H,3,7-8H2,1-2H3
InChIKeyIKOWDUDKQVTOCG-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate

methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate (PubChem CID 112550265) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
PubChem CID112550265
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO2/c1-3-15(8-11(16)17-2)7-9-5-4-6-10(14)12(9)13/h4-6H,3,7-8H2,1-2H3
InChIKeyIKOWDUDKQVTOCG-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
methyl 2-[(2,3-dichlorophenyl)methyl-propylamino]acetate
CID 103821518
ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 112550232
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
methyl 3-[(2,3-dichlorophenyl)methyl-ethylamino]propanoate
CID 113228358
2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
CID 112550244
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
CID 114489081
methyl 2-[(2-fluoro-3-methoxyphenyl)methyl-propylamino]acetate
CID 104794477
methyl 2-[(2,3-difluorophenyl)methyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548923
methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]acetate
CID 102662972
methyl 2-[(3,6-dichloro-2-pyridinyl)methyl-ethylamino]acetate
CID 62890414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate (CID 112550265) is methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate is CCN(CC(=O)OC)Cc1cccc(F)c1Cl.
What is the InChIKey of methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate?
The InChIKey is IKOWDUDKQVTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-15(8-11(16)17-2)7-9-5-4-6-10(14)12(9)13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate?
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate has a molecular weight of 259.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate is sourced from PubChem (CID 112550265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).