2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid

C13H17F2NO4 — CID 61012005

IUPAC2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C13H17F2NO4/c1-3-16(8-12(17)18)7-9-4-5-10(20-13(14)15)11(6-9)19-2/h4-6,13H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyXYCCKWACOSXNLC-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.20
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid (PubChem CID 61012005) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
PubChem CID61012005
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C13H17F2NO4/c1-3-16(8-12(17)18)7-9-4-5-10(20-13(14)15)11(6-9)19-2/h4-6,13H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyXYCCKWACOSXNLC-UHFFFAOYSA-N
XLogP2.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 32661950
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912637
N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 9349258
2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
CID 119204959
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid (CID 61012005) is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The InChIKey is XYCCKWACOSXNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-3-16(8-12(17)18)7-9-4-5-10(20-13(14)15)11(6-9)19-2/h4-6,13H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid?
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid has a molecular weight of 289.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 61012005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).