ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate

C14H19ClFNO2 — CID 114857982

IUPACethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-5-6-12(15)8-13(11)16/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyKMDGWFHOJVGNOZ-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.25
Rot. Bonds7

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

ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate (PubChem CID 114857982) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
PubChem CID114857982
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Nameethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-5-6-12(15)8-13(11)16/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyKMDGWFHOJVGNOZ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
CID 114849126
ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854193
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl 2-(5-chloro-2-cyano-N-propylanilino)acetate
CID 63081094
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 112550232
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate (CID 114857982) is ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
The InChIKey is KMDGWFHOJVGNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-5-6-12(15)8-13(11)16/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate has a molecular weight of 287.76 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate is sourced from PubChem (CID 114857982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).