2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H20F3NO3 — CID 79266504

IUPAC2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCC1CC(N(CC(=O)O)CC(F)(F)F)CCO1
InChIInChI=1S/C12H20F3NO3/c1-2-3-10-6-9(4-5-19-10)16(7-11(17)18)8-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyDJCIRFLQTKMAEO-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds6

About 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266504) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266504
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCC1CC(N(CC(=O)O)CC(F)(F)F)CCO1
InChIInChI=1S/C12H20F3NO3/c1-2-3-10-6-9(4-5-19-10)16(7-11(17)18)8-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyDJCIRFLQTKMAEO-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65065500
2-[cyclopentyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65058458
2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258042
2-[(3-methylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257797
2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258041
2-[oxepan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266351
2-[(2,2-dimethyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266437
2-[(3-ethoxycyclobutyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106824425
2-[methyl-(2-propyloxan-4-yl)amino]butanoic acid
CID 65068044
2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
CID 79268341
2-[spiro[4.5]decan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 114820775
(2S,4S)-2-propyloxane-4-carboxylic acid
CID 928523

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266504) is 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCCC1CC(N(CC(=O)O)CC(F)(F)F)CCO1.
What is the InChIKey of 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DJCIRFLQTKMAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-3-10-6-9(4-5-19-10)16(7-11(17)18)8-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).