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

C15H20Cl2FNO2 — CID 63523954

IUPACethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
SMILESCCOC(=O)C(C)(NC(C)CC)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2FNO2/c1-5-9(3)19-15(4,14(20)21-6-2)10-7-13(18)12(17)8-11(10)16/h7-9,19H,5-6H2,1-4H3
InChIKeyRJRLVEMGEJRFMY-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.30
Rot. Bonds6

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

ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate (PubChem CID 63523954) has the molecular formula C15H20Cl2FNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
PubChem CID63523954
Molecular FormulaC15H20Cl2FNO2
Molecular Weight336.23 g/mol
Exact Mass335.09
IUPAC Nameethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
SMILESCCOC(=O)C(C)(NC(C)CC)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2FNO2/c1-5-9(3)19-15(4,14(20)21-6-2)10-7-13(18)12(17)8-11(10)16/h7-9,19H,5-6H2,1-4H3
InChIKeyRJRLVEMGEJRFMY-UHFFFAOYSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.30
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-(butan-2-ylamino)-2-(2,5-dichlorophenyl)propanoate
CID 61025629
ethyl 2-(butan-2-ylamino)-2-(4-fluorophenyl)propanoate
CID 54907921
2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 60928878
ethyl 2-(butan-2-ylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 61025042
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366289
ethyl 2-(butan-2-ylamino)-2-(4-methylphenyl)propanoate
CID 54907922
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-hydroxypropanoate
CID 62214465
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613
2-(2,4-dichloro-5-fluorophenyl)-3-methylbutan-2-amine
CID 60929261
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 61001178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate (CID 63523954) is ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate is CCOC(=O)C(C)(NC(C)CC)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
The InChIKey is RJRLVEMGEJRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2FNO2/c1-5-9(3)19-15(4,14(20)21-6-2)10-7-13(18)12(17)8-11(10)16/h7-9,19H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate?
ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate has a molecular weight of 336.23 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate is sourced from PubChem (CID 63523954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).