methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate

C14H20FNO3 — CID 107693330

IUPACmethyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
SMILESCCC(N)Cc1ccc(OCCC(=O)OC)c(F)c1
InChIInChI=1S/C14H20FNO3/c1-3-11(16)8-10-4-5-13(12(15)9-10)19-7-6-14(17)18-2/h4-5,9,11H,3,6-8,16H2,1-2H3
InChIKeyNCGCBTBLFGEFSS-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.05
Rot. Bonds7

About methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate

methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate (PubChem CID 107693330) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
PubChem CID107693330
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namemethyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
SMILESCCC(N)Cc1ccc(OCCC(=O)OC)c(F)c1
InChIInChI=1S/C14H20FNO3/c1-3-11(16)8-10-4-5-13(12(15)9-10)19-7-6-14(17)18-2/h4-5,9,11H,3,6-8,16H2,1-2H3
InChIKeyNCGCBTBLFGEFSS-UHFFFAOYSA-N
XLogP2.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-aminobutyl)-2-fluorophenoxy]-N-propan-2-ylpropanamide
CID 107693264
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
3-[5-(2-aminobutyl)-2-methoxyphenoxy]propanamide
CID 60907156
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 107693431
1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
methyl 3-[4-(2-aminopropyl)-2-ethoxyphenoxy]propanoate
CID 63947485
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 107693284
1-(3-fluoro-4-phenylmethoxyphenyl)butan-2-amine
CID 107693258
methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate
CID 63644528
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate?
The IUPAC name of methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate (CID 107693330) is methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate?
The canonical SMILES for methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate is CCC(N)Cc1ccc(OCCC(=O)OC)c(F)c1.
What is the InChIKey of methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate?
The InChIKey is NCGCBTBLFGEFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-3-11(16)8-10-4-5-13(12(15)9-10)19-7-6-14(17)18-2/h4-5,9,11H,3,6-8,16H2,1-2H3.
What are the key properties of methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate?
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate has a molecular weight of 269.32 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate is sourced from PubChem (CID 107693330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).