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

C14H19F2NO3 — CID 65062861

IUPAC3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H19F2NO3/c1-3-17(8-7-13(18)19)10(2)11-5-4-6-12(9-11)20-14(15)16/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyVANJIXJWFPJUJU-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.15
Rot. Bonds8

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

3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid (PubChem CID 65062861) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
PubChem CID65062861
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H19F2NO3/c1-3-17(8-7-13(18)19)10(2)11-5-4-6-12(9-11)20-14(15)16/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyVANJIXJWFPJUJU-UHFFFAOYSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
CID 65060709
2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 84748312
N-(2,6-dichlorophenyl)-3-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]propanamide
CID 56524555
N-[2-(diethylamino)-2-phenylethyl]-3-(difluoromethoxy)benzamide
CID 18167097
3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82328958
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 55097413
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-[[ethyl-[1-(3-methoxyphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122019316
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid?
The IUPAC name of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid (CID 65062861) is 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid?
The InChIKey is VANJIXJWFPJUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-3-17(8-7-13(18)19)10(2)11-5-4-6-12(9-11)20-14(15)16/h4-6,9-10,14H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid?
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 3.15, 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]propanoic acid is sourced from PubChem (CID 65062861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).