2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid

C7H12F3NO2 — CID 174624340

IUPAC2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid
SMILESO=C(O)C(CF)N(CCF)CCF
InChIInChI=1S/C7H12F3NO2/c8-1-3-11(4-2-9)6(5-10)7(12)13/h6H,1-5H2,(H,12,13)
InChIKeyPSZKTRHLKONBLI-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.65
Rot. Bonds7

About 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid

2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid (PubChem CID 174624340) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid
PubChem CID174624340
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid
SMILESO=C(O)C(CF)N(CCF)CCF
InChIInChI=1S/C7H12F3NO2/c8-1-3-11(4-2-9)6(5-10)7(12)13/h6H,1-5H2,(H,12,13)
InChIKeyPSZKTRHLKONBLI-UHFFFAOYSA-N
XLogP0.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid?
The IUPAC name of 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid (CID 174624340) is 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid.
What is the SMILES notation for 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid?
The canonical SMILES for 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid is O=C(O)C(CF)N(CCF)CCF.
What is the InChIKey of 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid?
The InChIKey is PSZKTRHLKONBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c8-1-3-11(4-2-9)6(5-10)7(12)13/h6H,1-5H2,(H,12,13).
What are the key properties of 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid?
2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid has a molecular weight of 199.17 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluoroethyl)amino]-3-fluoropropanoic acid is sourced from PubChem (CID 174624340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).