ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate

C15H21F2NO3 — CID 64577944

IUPACethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3/c1-3-20-14(19)8-5-9-18-11(2)12-6-4-7-13(10-12)21-15(16)17/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3
InChIKeyBZVXFRIWXXSRBB-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.28
Rot. Bonds9

About ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate

ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate (PubChem CID 64577944) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
PubChem CID64577944
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Nameethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3/c1-3-20-14(19)8-5-9-18-11(2)12-6-4-7-13(10-12)21-15(16)17/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3
InChIKeyBZVXFRIWXXSRBB-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[3-(difluoromethoxy)phenyl]ethylamino]hexan-1-ol
CID 103913178
1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715
3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine
CID 115704413
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 55097413
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]ethyl]cyclopropanecarboxamide
CID 115706371
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate?
The IUPAC name of ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate (CID 64577944) is ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate?
The canonical SMILES for ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate is CCOC(=O)CCCNC(C)c1cccc(OC(F)F)c1.
What is the InChIKey of ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate?
The InChIKey is BZVXFRIWXXSRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-3-20-14(19)8-5-9-18-11(2)12-6-4-7-13(10-12)21-15(16)17/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate?
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate has a molecular weight of 301.33 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate is sourced from PubChem (CID 64577944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).