ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate

C14H18Cl2FNO2 — CID 60929117

IUPACethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate
SMILESCCCNC(C)(C(=O)OCC)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2FNO2/c1-4-6-18-14(3,13(19)20-5-2)9-7-12(17)11(16)8-10(9)15/h7-8,18H,4-6H2,1-3H3
InChIKeyRRPGPBPKYAYIAV-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.91
Rot. Bonds6

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

ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate (PubChem CID 60929117) 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-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate
PubChem CID60929117
Molecular FormulaC14H18Cl2FNO2
Molecular Weight322.21 g/mol
Exact Mass321.07
IUPAC Nameethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate
SMILESCCCNC(C)(C(=O)OCC)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2FNO2/c1-4-6-18-14(3,13(19)20-5-2)9-7-12(17)11(16)8-10(9)15/h7-8,18H,4-6H2,1-3H3
InChIKeyRRPGPBPKYAYIAV-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

Ethyl 2-(4-chlorophenyl)-2-(cyclopropylamino)acetate
CID 54918501
Ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate hydrochloride
CID 86775521
(2R)-2-(4-chlorophenyl)-2-morpholin-4-ium-4-ylacetate
CID 7219727
Methyl 2-(2-chloro-3-fluorophenyl)-2-(methylamino)acetate
CID 70417960
methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
CID 134983757
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate
CID 134984973
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-propan-2-ylaziridine-2-carboxylate
CID 134994221
methyl (2R,3S)-2-[(4-chlorophenyl)methylamino]-2-methyl-3-phenylpent-4-enoate
CID 176426854
methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylamino]-2-methylpent-4-enoate
CID 176426856
methyl (2R,3S)-2-[(4-chlorophenyl)methylamino]-3-phenyl-2-prop-2-enylpent-4-enoate
CID 176426858
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2399513
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2503532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate (CID 60929117) is ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate is CCCNC(C)(C(=O)OCC)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate?
The InChIKey is RRPGPBPKYAYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2/c1-4-6-18-14(3,13(19)20-5-2)9-7-12(17)11(16)8-10(9)15/h7-8,18H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate?
ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate has a molecular weight of 322.21 g/mol, XLogP of 3.91, 6 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-(propylamino)propanoate is sourced from PubChem (CID 60929117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).