3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid

C15H21F2NO3 — CID 65060709

IUPAC3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3/c1-4-18(10(2)8-14(19)20)11(3)12-6-5-7-13(9-12)21-15(16)17/h5-7,9-11,15H,4,8H2,1-3H3,(H,19,20)
InChIKeyFSMCYXQKAHPIQQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.53
Rot. Bonds8

About 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid

3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid (PubChem CID 65060709) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
PubChem CID65060709
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)C(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO3/c1-4-18(10(2)8-14(19)20)11(3)12-6-5-7-13(9-12)21-15(16)17/h5-7,9-11,15H,4,8H2,1-3H3,(H,19,20)
InChIKeyFSMCYXQKAHPIQQ-UHFFFAOYSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid 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

2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
CID 65062861
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-[ethyl(1-phenylbutyl)amino]butanoic acid
CID 65061148
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
(1R,2S)-1-amino-1-[3-(difluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171262763
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
3-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119949773

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid?
The IUPAC name of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid (CID 65060709) is 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)C(C)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid?
The InChIKey is FSMCYXQKAHPIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-4-18(10(2)8-14(19)20)11(3)12-6-5-7-13(9-12)21-15(16)17/h5-7,9-11,15H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid?
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid has a molecular weight of 301.33 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid is sourced from PubChem (CID 65060709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).