3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid

C13H17F2NO2 — CID 20034

IUPAC3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N(CCF)CCF)cc1
InChIInChI=1S/C13H17F2NO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18)
InChIKeyVUFNDRFVBDIXGF-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.45
Rot. Bonds8

About 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid

3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid (PubChem CID 20034) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
PubChem CID20034
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N(CCF)CCF)cc1
InChIInChI=1S/C13H17F2NO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18)
InChIKeyVUFNDRFVBDIXGF-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid (CID 20034) is 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid is O=C(O)CCc1ccc(N(CCF)CCF)cc1.
What is the InChIKey of 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
The InChIKey is VUFNDRFVBDIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18).
What are the key properties of 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid?
3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).