2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid

C12H15F2NO4 — CID 43247472

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
SMILESCCOc1cc(CNCC(=O)O)ccc1OC(F)F
InChIInChI=1S/C12H15F2NO4/c1-2-18-10-5-8(6-15-7-11(16)17)3-4-9(10)19-12(13)14/h3-5,12,15H,2,6-7H2,1H3,(H,16,17)
InChIKeyIAZIOHHMPHITPV-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.86
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid (PubChem CID 43247472) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
PubChem CID43247472
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
SMILESCCOc1cc(CNCC(=O)O)ccc1OC(F)F
InChIInChI=1S/C12H15F2NO4/c1-2-18-10-5-8(6-15-7-11(16)17)3-4-9(10)19-12(13)14/h3-5,12,15H,2,6-7H2,1H3,(H,16,17)
InChIKeyIAZIOHHMPHITPV-UHFFFAOYSA-N
XLogP1.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
CID 114615687
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 119716002
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropane-1,2-diol
CID 66169814
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanesulfonamide
CID 43552013
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 52841333
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid (CID 43247472) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid is CCOc1cc(CNCC(=O)O)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid?
The InChIKey is IAZIOHHMPHITPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c1-2-18-10-5-8(6-15-7-11(16)17)3-4-9(10)19-12(13)14/h3-5,12,15H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid has a molecular weight of 275.25 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 43247472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).