4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid

C13H17F2NO4 — CID 66097892

IUPAC4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
SMILESCCOc1cc(C(CN)CC(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H17F2NO4/c1-2-19-11-5-8(9(7-16)6-12(17)18)3-4-10(11)20-13(14)15/h3-5,9,13H,2,6-7,16H2,1H3,(H,17,18)
InChIKeyAMYPXSAZQAQATE-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.20
Rot. Bonds8

About 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid

4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid (PubChem CID 66097892) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
PubChem CID66097892
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
SMILESCCOc1cc(C(CN)CC(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H17F2NO4/c1-2-19-11-5-8(9(7-16)6-12(17)18)3-4-10(11)20-13(14)15/h3-5,9,13H,2,6-7,16H2,1H3,(H,17,18)
InChIKeyAMYPXSAZQAQATE-UHFFFAOYSA-N
XLogP2.20
TPSA81.78 Ų
H-Bond Donors2
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 ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 43148251
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62542549
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
4-(difluoromethoxy)-3-ethoxy-N-(1-phenylethyl)benzamide
CID 42906041

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid?
The IUPAC name of 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid (CID 66097892) is 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid.
What is the SMILES notation for 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid?
The canonical SMILES for 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid is CCOc1cc(C(CN)CC(=O)O)ccc1OC(F)F.
What is the InChIKey of 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid?
The InChIKey is AMYPXSAZQAQATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-2-19-11-5-8(9(7-16)6-12(17)18)3-4-10(11)20-13(14)15/h3-5,9,13H,2,6-7,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid?
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid has a molecular weight of 289.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid is sourced from PubChem (CID 66097892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).