4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid

C10H18F3NO3 — CID 55006281

IUPAC4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
SMILESCN(CCCOCC(F)(F)F)CCCC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-14(5-2-4-9(15)16)6-3-7-17-8-10(11,12)13/h2-8H2,1H3,(H,15,16)
InChIKeyJBVCENJSOZVQNN-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds9

About 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid

4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid (PubChem CID 55006281) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
PubChem CID55006281
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
SMILESCN(CCCOCC(F)(F)F)CCCC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-14(5-2-4-9(15)16)6-3-7-17-8-10(11,12)13/h2-8H2,1H3,(H,15,16)
InChIKeyJBVCENJSOZVQNN-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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

2-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490462
N'-hydroxy-3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanimidamide
CID 54961975
4-[2-fluoroethyl(methyl)amino]butanoic acid
CID 80694935
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150
N-cyclopropyl-N'-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 55002465
6-(2,2,2-trifluoroethoxy)hexan-2-one
CID 43793499
N-methyl-N-(piperidin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 79716520
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
methyl 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
CID 62027910
6-[2-ethoxyethyl(methyl)amino]hexanoic acid
CID 81057778
4-[2,2-dimethylpropyl(methyl)amino]butanoic acid
CID 58066360
N-methyl-N-[(2-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86829390

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid (CID 55006281) is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid is CN(CCCOCC(F)(F)F)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
The InChIKey is JBVCENJSOZVQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-14(5-2-4-9(15)16)6-3-7-17-8-10(11,12)13/h2-8H2,1H3,(H,15,16).
What are the key properties of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid?
4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid is sourced from PubChem (CID 55006281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).