methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate

C12H15ClFNO2 — CID 114857988

IUPACmethyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-15(8-12(16)17-2)7-9-4-5-10(13)6-11(9)14/h4-6H,3,7-8H2,1-2H3
InChIKeyYIOCVACBYSHKLB-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.47
Rot. Bonds5

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

methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate (PubChem CID 114857988) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
PubChem CID114857988
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-15(8-12(16)17-2)7-9-4-5-10(13)6-11(9)14/h4-6H,3,7-8H2,1-2H3
InChIKeyYIOCVACBYSHKLB-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

Tert-butyl 2-{[(4-chlorophenyl)methyl]amino}acetate
CID 60678321
2-{[(4-Chlorophenyl)methyl]amino}acetic acid hydrochloride
CID 24186629
Tert-butyl 2-[(4-chlorophenyl)methyl-(cyclopentylmethyl)amino]acetate
CID 70692729
N-((4-Chlorophenyl)methyl)glycine ethyl ester
CID 5212684
(Benzyl-methyl-amino)-acetic acid methyl ester
CID 11229312
Methyl [(2-chlorobenzyl)amino]acetate
CID 15280940
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880
Methyl 2-(((2-chlorophenyl)methyl)amino)acetate hydrochloride
CID 45791584
2-(((2-Chlorophenyl)methyl)(ethyl)amino)acetic acid hydrochloride
CID 102555145
Methyl 2-{[(3-chlorophenyl)methyl]amino}acetate hydrochloride
CID 170913859
Methyl (s)-1-(2-chloro-6-fluorobenzyl)pyrrolidine-2-carboxylate
CID 30980101
Methyl 2-[[(2-chlorophenyl)-(4-fluorophenyl)methyl]amino]acetate
CID 132517125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate (CID 114857988) is methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate is CCN(CC(=O)OC)Cc1ccc(Cl)cc1F.
What is the InChIKey of methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate?
The InChIKey is YIOCVACBYSHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-15(8-12(16)17-2)7-9-4-5-10(13)6-11(9)14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate?
methyl 2-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate is sourced from PubChem (CID 114857988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).