2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid

C16H25FN2O2 — CID 60992944

IUPAC2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid
SMILESCCN(CC)CCNC(CC)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H25FN2O2/c1-4-16(15(20)21,13-7-9-14(17)10-8-13)18-11-12-19(5-2)6-3/h7-10,18H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyKYHSHZZOINERSX-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.45
Rot. Bonds9

About 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid

2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid (PubChem CID 60992944) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid
PubChem CID60992944
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid
SMILESCCN(CC)CCNC(CC)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H25FN2O2/c1-4-16(15(20)21,13-7-9-14(17)10-8-13)18-11-12-19(5-2)6-3/h7-10,18H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyKYHSHZZOINERSX-UHFFFAOYSA-N
XLogP2.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid (CID 60992944) is 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid is CCN(CC)CCNC(CC)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid?
The InChIKey is KYHSHZZOINERSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-4-16(15(20)21,13-7-9-14(17)10-8-13)18-11-12-19(5-2)6-3/h7-10,18H,4-6,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid?
2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-2-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 60992944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).