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

C14H19ClFNO2 — CID 61225872

IUPACethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C14H19ClFNO2/c1-4-19-14(18)9-17(10(2)3)8-11-5-6-12(16)7-13(11)15/h5-7,10H,4,8-9H2,1-3H3
InChIKeyCAKVLIOGEKQEHZ-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.25
Rot. Bonds6

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

ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate (PubChem CID 61225872) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate
PubChem CID61225872
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Nameethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C14H19ClFNO2/c1-4-19-14(18)9-17(10(2)3)8-11-5-6-12(16)7-13(11)15/h5-7,10H,4,8-9H2,1-3H3
InChIKeyCAKVLIOGEKQEHZ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate (CID 61225872) is ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate is CCOC(=O)CN(Cc1ccc(F)cc1Cl)C(C)C.
What is the InChIKey of ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate?
The InChIKey is CAKVLIOGEKQEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-4-19-14(18)9-17(10(2)3)8-11-5-6-12(16)7-13(11)15/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate?
ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate has a molecular weight of 287.76 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 61225872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).