2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid

C8H12F3NO5 — CID 55244988

IUPAC2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C8H12F3NO5/c9-8(10,11)5-17-2-1-12(3-6(13)14)4-7(15)16/h1-5H2,(H,13,14)(H,15,16)
InChIKeyXJBIPMQVXRUEKY-UHFFFAOYSA-N
MW259.18 g/mol
LogP0.04
Rot. Bonds8

About 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid

2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid (PubChem CID 55244988) has the molecular formula C8H12F3NO5 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
PubChem CID55244988
Molecular FormulaC8H12F3NO5
Molecular Weight259.18 g/mol
Exact Mass259.07
IUPAC Name2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCOCC(F)(F)F)CC(=O)O
InChIInChI=1S/C8H12F3NO5/c9-8(10,11)5-17-2-1-12(3-6(13)14)4-7(15)16/h1-5H2,(H,13,14)(H,15,16)
InChIKeyXJBIPMQVXRUEKY-UHFFFAOYSA-N
XLogP0.04
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nitrilotriacetic acid monoethyl ester
CID 54043700
[(2-Hydroxyethyl)azanediyl]bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717610
Methanamine, bis(2-trifluoroacetoxyethyl)-
CID 603532
Ethanamine, N,N-bis(2-trifluoroacetoxyethyl)-
CID 607729
2-(Diethylamino)ethyl 2,2,2-trifluoroacetate
CID 59204074
4-(2-Hydroxyethyl)-4-methyl-2-oxomorpholinium trifluoroacetate
CID 163203754
2,2'-(1,7-Dioxa-4,10-diazacyclododecane-4,10-diyl)diacetic acid
CID 71413613
Amine, N,N,N-tris(2-trifluoroacetoxyethyl)-
CID 587991
Ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 44190410
2-[(2-Ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089272
2,2,2-Trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate
CID 59012966
2,2,2-Trifluoroethyl 2-morpholin-4-ylacetate
CID 59013008

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid (CID 55244988) is 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid is O=C(O)CN(CCOCC(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
The InChIKey is XJBIPMQVXRUEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5/c9-8(10,11)5-17-2-1-12(3-6(13)14)4-7(15)16/h1-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid?
2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid has a molecular weight of 259.18 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid is sourced from PubChem (CID 55244988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).