methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate

C14H19F2NO3 — CID 60795366

IUPACmethyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
SMILESCCCNC(C)(C(=O)OC)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3/c1-4-9-17-14(2,12(18)19-3)10-5-7-11(8-6-10)20-13(15)16/h5-8,13,17H,4,9H2,1-3H3
InChIKeyLQHVVTVHZDRZGG-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.68
Rot. Bonds7

About methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate

methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate (PubChem CID 60795366) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
PubChem CID60795366
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
SMILESCCCNC(C)(C(=O)OC)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H19F2NO3/c1-4-9-17-14(2,12(18)19-3)10-5-7-11(8-6-10)20-13(15)16/h5-8,13,17H,4,9H2,1-3H3
InChIKeyLQHVVTVHZDRZGG-UHFFFAOYSA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoate
CID 60786372
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
methyl 2-(propylamino)-2-pyridin-4-ylpropanoate
CID 60795990
methyl 2-[4-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 62214131
2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
CID 43754107
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(propylamino)propanoate
CID 60796252
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
2-(cyclopropylmethylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 61001845
ethyl 2-(4-propan-2-ylphenyl)-2-(propylamino)propanoate
CID 60796519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate?
The IUPAC name of methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate (CID 60795366) is methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate.
What is the SMILES notation for methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate?
The canonical SMILES for methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate is CCCNC(C)(C(=O)OC)c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate?
The InChIKey is LQHVVTVHZDRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-4-9-17-14(2,12(18)19-3)10-5-7-11(8-6-10)20-13(15)16/h5-8,13,17H,4,9H2,1-3H3.
What are the key properties of methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate?
methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate has a molecular weight of 287.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate is sourced from PubChem (CID 60795366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).