methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate

C14H18F3NO3 — CID 63320518

IUPACmethyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
SMILESCCC(N)Cc1ccc(OCC(=O)OC)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-3-10(18)6-9-4-5-12(21-8-13(19)20-2)11(7-9)14(15,16)17/h4-5,7,10H,3,6,8,18H2,1-2H3
InChIKeyGGEFXOGJJVABCL-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.54
Rot. Bonds6

About methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate

methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 63320518) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
PubChem CID63320518
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namemethyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
SMILESCCC(N)Cc1ccc(OCC(=O)OC)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-3-10(18)6-9-4-5-12(21-8-13(19)20-2)11(7-9)14(15,16)17/h4-5,7,10H,3,6,8,18H2,1-2H3
InChIKeyGGEFXOGJJVABCL-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320732
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate (CID 63320518) is methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate is CCC(N)Cc1ccc(OCC(=O)OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is GGEFXOGJJVABCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-10(18)6-9-4-5-12(21-8-13(19)20-2)11(7-9)14(15,16)17/h4-5,7,10H,3,6,8,18H2,1-2H3.
What are the key properties of methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate?
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 305.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 63320518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).