ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate

C14H18Cl2FNO2 — CID 64578328

IUPACethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C14H18Cl2FNO2/c1-3-20-12(19)5-4-8-18-9(2)13-10(15)6-7-11(17)14(13)16/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeyMFBDPMRKELHJDB-UHFFFAOYSA-N
MW322.21 g/mol
LogP4.13
Rot. Bonds7

About ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate

ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate (PubChem CID 64578328) has the molecular formula C14H18Cl2FNO2 and a molecular weight of 322.21 g/mol. Its IUPAC name is ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
PubChem CID64578328
Molecular FormulaC14H18Cl2FNO2
Molecular Weight322.21 g/mol
Exact Mass321.07
IUPAC Nameethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C14H18Cl2FNO2/c1-3-20-12(19)5-4-8-18-9(2)13-10(15)6-7-11(17)14(13)16/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeyMFBDPMRKELHJDB-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N,N-diethylpropanamide
CID 60925290
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
methyl 2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetate
CID 43545015
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261722
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548563
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
ethyl 6-[bis(4-chlorophenyl)methylamino]hexanoate
CID 4167460
ethyl 4-[[(4-chlorophenyl)-(3-fluorophenyl)methyl]amino]butanoate
CID 134103865
3-[[1-(2,6-dichloro-3-fluorophenyl)ethylamino]methyl]pentan-3-ol
CID 65105547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate?
The IUPAC name of ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate (CID 64578328) is ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate?
The canonical SMILES for ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate is CCOC(=O)CCCNC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate?
The InChIKey is MFBDPMRKELHJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2/c1-3-20-12(19)5-4-8-18-9(2)13-10(15)6-7-11(17)14(13)16/h6-7,9,18H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate?
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate has a molecular weight of 322.21 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate is sourced from PubChem (CID 64578328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).