methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate

C14H19F2NO4 — CID 66097877

IUPACmethyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
SMILESCCOc1cc(C(CN)CC(=O)OC)ccc1OC(F)F
InChIInChI=1S/C14H19F2NO4/c1-3-20-12-6-9(4-5-11(12)21-14(15)16)10(8-17)7-13(18)19-2/h4-6,10,14H,3,7-8,17H2,1-2H3
InChIKeyWHMQGGZTPCJFLE-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.29
Rot. Bonds8

About methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate

methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate (PubChem CID 66097877) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
PubChem CID66097877
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Namemethyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
SMILESCCOc1cc(C(CN)CC(=O)OC)ccc1OC(F)F
InChIInChI=1S/C14H19F2NO4/c1-3-20-12-6-9(4-5-11(12)21-14(15)16)10(8-17)7-13(18)19-2/h4-6,10,14H,3,7-8,17H2,1-2H3
InChIKeyWHMQGGZTPCJFLE-UHFFFAOYSA-N
XLogP2.29
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62542549
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
4-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methoxybutanamide
CID 120588442
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
[1-(aminomethyl)cyclobutyl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanol
CID 79126174
N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 114416097
2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 43148251
N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 116641197

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate?
The IUPAC name of methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate (CID 66097877) is methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate.
What is the SMILES notation for methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate?
The canonical SMILES for methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate is CCOc1cc(C(CN)CC(=O)OC)ccc1OC(F)F.
What is the InChIKey of methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate?
The InChIKey is WHMQGGZTPCJFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-3-20-12-6-9(4-5-11(12)21-14(15)16)10(8-17)7-13(18)19-2/h4-6,10,14H,3,7-8,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate?
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate has a molecular weight of 303.31 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate is sourced from PubChem (CID 66097877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).