1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate

C15H21F2NO3 — CID 146368534

IUPAC1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate
SMILESCCCC(F)OC(=O)CC(CN)c1c(F)cccc1OC
InChIInChI=1S/C15H21F2NO3/c1-3-5-13(17)21-14(19)8-10(9-18)15-11(16)6-4-7-12(15)20-2/h4,6-7,10,13H,3,5,8-9,18H2,1-2H3
InChIKeyDLYVXMIPLFSGNG-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.91
Rot. Bonds8

About 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate

1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate (PubChem CID 146368534) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate.

Molecular Properties

Compound Name1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate
PubChem CID146368534
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate
SMILESCCCC(F)OC(=O)CC(CN)c1c(F)cccc1OC
InChIInChI=1S/C15H21F2NO3/c1-3-5-13(17)21-14(19)8-10(9-18)15-11(16)6-4-7-12(15)20-2/h4,6-7,10,13H,3,5,8-9,18H2,1-2H3
InChIKeyDLYVXMIPLFSGNG-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutyl 4-amino-3-(2-ethoxyphenyl)butanoate;hydrochloride
CID 146368517
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
1-fluorobutyl 4-amino-3-pyridin-2-ylbutanoate
CID 146368456
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
3-amino-1-(2-fluoro-6-methoxyphenyl)-2-methylpropan-1-ol
CID 65434086
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895486
methyl 2-(2-fluoro-6-methoxyphenyl)-2-hydroxyacetate
CID 117305035
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
(1S)-1-(2-fluoro-6-methoxyphenyl)propane-1,3-diamine
CID 171230221
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate?
The IUPAC name of 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate (CID 146368534) is 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate.
What is the SMILES notation for 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate?
The canonical SMILES for 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate is CCCC(F)OC(=O)CC(CN)c1c(F)cccc1OC.
What is the InChIKey of 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate?
The InChIKey is DLYVXMIPLFSGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-3-5-13(17)21-14(19)8-10(9-18)15-11(16)6-4-7-12(15)20-2/h4,6-7,10,13H,3,5,8-9,18H2,1-2H3.
What are the key properties of 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate?
1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate has a molecular weight of 301.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-amino-3-(2-fluoro-6-methoxyphenyl)butanoate is sourced from PubChem (CID 146368534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).