3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid

C10H18F3NO3 — CID 54962277

IUPAC3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCC(C)N(CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-8(2)14(4-3-9(15)16)5-6-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyCVDNZHQWBHGOSM-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds8

About 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid

3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (PubChem CID 54962277) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
PubChem CID54962277
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
SMILESCC(C)N(CCOCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-8(2)14(4-3-9(15)16)5-6-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyCVDNZHQWBHGOSM-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
2-Methyl-3-morpholin-4-ylpropanoic acid;2,2,2-trifluoroacetic acid
CID 161488329
3-[Cyclopropyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961927
2-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54961978
3-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961979
2-[Butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54961980
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961981
3-[Cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962276
4-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 54962326
3-[Tert-butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962328
2-[Butan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 54962378

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid (CID 54962277) is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is CC(C)N(CCOCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
The InChIKey is CVDNZHQWBHGOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-8(2)14(4-3-9(15)16)5-6-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid?
3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 54962277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).