2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid

C13H16F3NO3 — CID 129050813

IUPAC2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid
SMILESCOC(CC(NCc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-20-11(13(14,15)16)7-10(12(18)19)17-8-9-5-3-2-4-6-9/h2-6,10-11,17H,7-8H2,1H3,(H,18,19)
InChIKeyMWSYRFJLPXKIAZ-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.20
Rot. Bonds7

About 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid

2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid (PubChem CID 129050813) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid
PubChem CID129050813
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid
SMILESCOC(CC(NCc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-20-11(13(14,15)16)7-10(12(18)19)17-8-9-5-3-2-4-6-9/h2-6,10-11,17H,7-8H2,1H3,(H,18,19)
InChIKeyMWSYRFJLPXKIAZ-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid?
The IUPAC name of 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid (CID 129050813) is 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid.
What is the SMILES notation for 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid?
The canonical SMILES for 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid is COC(CC(NCc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid?
The InChIKey is MWSYRFJLPXKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-20-11(13(14,15)16)7-10(12(18)19)17-8-9-5-3-2-4-6-9/h2-6,10-11,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid?
2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5,5,5-trifluoro-4-methoxypentanoic acid is sourced from PubChem (CID 129050813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).