ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate

C14H18Cl2FNO2 — CID 60928994

IUPACethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(NC(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2FNO2/c1-5-20-13(19)14(4,18-8(2)3)9-6-12(17)11(16)7-10(9)15/h6-8,18H,5H2,1-4H3
InChIKeyOVVFLRIWGKREIV-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.91
Rot. Bonds5

About ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate

ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate (PubChem CID 60928994) has the molecular formula C14H18Cl2FNO2 and a molecular weight of 322.21 g/mol. Its IUPAC name is ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate
PubChem CID60928994
Molecular FormulaC14H18Cl2FNO2
Molecular Weight322.21 g/mol
Exact Mass321.07
IUPAC Nameethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(NC(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2FNO2/c1-5-20-13(19)14(4,18-8(2)3)9-6-12(17)11(16)7-10(9)15/h6-8,18H,5H2,1-4H3
InChIKeyOVVFLRIWGKREIV-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 178292989
CID 178292989
CID 16227100
CID 16227100
CID 54918501
CID 54918501
CID 86775521
CID 86775521
CID 7219727
CID 7219727
CID 70417960
CID 70417960
CID 139605173
CID 139605173
CID 176897825
CID 176897825
CID 134983757
CID 134983757
CID 134984973
CID 134984973
CID 134994221
CID 134994221
CID 155930732
CID 155930732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate (CID 60928994) is ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate is CCOC(=O)C(C)(NC(C)C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is OVVFLRIWGKREIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2/c1-5-20-13(19)14(4,18-8(2)3)9-6-12(17)11(16)7-10(9)15/h6-8,18H,5H2,1-4H3.
What are the key properties of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate?
ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 322.21 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 60928994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).