3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide

C12H17FN2O2 — CID 113389494

IUPAC3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide
SMILESCC(COc1ccc([C@@H](C)N)cc1F)C(N)=O
InChIInChI=1S/C12H17FN2O2/c1-7(12(15)16)6-17-11-4-3-9(8(2)14)5-10(11)13/h3-5,7-8H,6,14H2,1-2H3,(H2,15,16)/t7?,8-/m1/s1
InChIKeySHDRXEVRQSWCPH-BRFYHDHCSA-N
MW240.28 g/mol
LogP1.35
Rot. Bonds5

About 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide

3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide (PubChem CID 113389494) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide
PubChem CID113389494
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide
SMILESCC(COc1ccc([C@@H](C)N)cc1F)C(N)=O
InChIInChI=1S/C12H17FN2O2/c1-7(12(15)16)6-17-11-4-3-9(8(2)14)5-10(11)13/h3-5,7-8H,6,14H2,1-2H3,(H2,15,16)/t7?,8-/m1/s1
InChIKeySHDRXEVRQSWCPH-BRFYHDHCSA-N
XLogP1.35
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]hexan-1-ol
CID 107702850
(1R)-1-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104561031
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761
(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522
1-[4-(2-ethylhexoxy)-3-fluorophenyl]ethanamine
CID 43128566
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
(1R)-1-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 82956090
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
1-[4-[(1S)-1-aminoethyl]-2-fluorophenoxy]-N,N,2-trimethylpropan-2-amine
CID 79680037
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
CID 104863322

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide (CID 113389494) is 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide is CC(COc1ccc([C@@H](C)N)cc1F)C(N)=O.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide?
The InChIKey is SHDRXEVRQSWCPH-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-7(12(15)16)6-17-11-4-3-9(8(2)14)5-10(11)13/h3-5,7-8H,6,14H2,1-2H3,(H2,15,16)/t7?,8-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide?
3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide has a molecular weight of 240.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2-methylpropanamide is sourced from PubChem (CID 113389494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).