4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

C11H20F3NO3 — CID 54962326

IUPAC4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCOCC(F)(F)F
InChIInChI=1S/C11H20F3NO3/c1-9(2)15(5-3-4-10(16)17)6-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyVNRPDHKIEHHFDN-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.14
Rot. Bonds9

About 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (PubChem CID 54962326) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
PubChem CID54962326
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCOCC(F)(F)F
InChIInChI=1S/C11H20F3NO3/c1-9(2)15(5-3-4-10(16)17)6-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyVNRPDHKIEHHFDN-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.14
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

2,2-Difluoro-4-(morpholin-4-yl)butanoic acid hydrochloride
CID 167725358
2-Amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid
CID 153342608
3-[Propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962277
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55006281
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058
3-[Cyclopropyl(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 55147674
Methyl 4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]butanoate
CID 60319812
4-[Propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60834896
4-[2,2-Difluoroethyl(propan-2-yl)amino]butanoic acid
CID 60922808
4-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 61491146
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 61601678
2-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 61818916

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (CID 54962326) is 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is CC(C)N(CCCC(=O)O)CCOCC(F)(F)F.
What is the InChIKey of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The InChIKey is VNRPDHKIEHHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3/c1-9(2)15(5-3-4-10(16)17)6-7-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is sourced from PubChem (CID 54962326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).