2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid

C14H16F9NO6 — CID 58275074

IUPAC2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C14H16F9NO6/c15-12(16,17)4-11(5-13(18,19)20,6-14(21,22)23)7-30-3-8(25)24(1-9(26)27)2-10(28)29/h1-7H2,(H,26,27)(H,28,29)
InChIKeySTMWFOOFSFUXKY-UHFFFAOYSA-N
MW465.27 g/mol
LogP2.84
Rot. Bonds11

About 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid

2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid (PubChem CID 58275074) has the molecular formula C14H16F9NO6 and a molecular weight of 465.27 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid
PubChem CID58275074
Molecular FormulaC14H16F9NO6
Molecular Weight465.27 g/mol
Exact Mass465.08
IUPAC Name2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C14H16F9NO6/c15-12(16,17)4-11(5-13(18,19)20,6-14(21,22)23)7-30-3-8(25)24(1-9(26)27)2-10(28)29/h1-7H2,(H,26,27)(H,28,29)
InChIKeySTMWFOOFSFUXKY-UHFFFAOYSA-N
XLogP2.84
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid (CID 58275074) is 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid?
The InChIKey is STMWFOOFSFUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F9NO6/c15-12(16,17)4-11(5-13(18,19)20,6-14(21,22)23)7-30-3-8(25)24(1-9(26)27)2-10(28)29/h1-7H2,(H,26,27)(H,28,29).
What are the key properties of 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid?
2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid has a molecular weight of 465.27 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 58275074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).