2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid

C15H23F3N2O2S — CID 144748649

IUPAC2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid
SMILESCCN(CC)c1ccc(C(CC(N)(F)C(=O)O)S(C)(F)F)cc1
InChIInChI=1S/C15H23F3N2O2S/c1-4-20(5-2)12-8-6-11(7-9-12)13(23(3,17)18)10-15(16,19)14(21)22/h6-9,13H,4-5,10,19H2,1-3H3,(H,21,22)
InChIKeyCDZAHVUMPMOHHE-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.88
Rot. Bonds8

About 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid

2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid (PubChem CID 144748649) has the molecular formula C15H23F3N2O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid
PubChem CID144748649
Molecular FormulaC15H23F3N2O2S
Molecular Weight352.42 g/mol
Exact Mass352.14
IUPAC Name2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid
SMILESCCN(CC)c1ccc(C(CC(N)(F)C(=O)O)S(C)(F)F)cc1
InChIInChI=1S/C15H23F3N2O2S/c1-4-20(5-2)12-8-6-11(7-9-12)13(23(3,17)18)10-15(16,19)14(21)22/h6-9,13H,4-5,10,19H2,1-3H3,(H,21,22)
InChIKeyCDZAHVUMPMOHHE-UHFFFAOYSA-N
XLogP3.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid?
The IUPAC name of 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid (CID 144748649) is 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid.
What is the SMILES notation for 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid?
The canonical SMILES for 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid is CCN(CC)c1ccc(C(CC(N)(F)C(=O)O)S(C)(F)F)cc1.
What is the InChIKey of 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid?
The InChIKey is CDZAHVUMPMOHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O2S/c1-4-20(5-2)12-8-6-11(7-9-12)13(23(3,17)18)10-15(16,19)14(21)22/h6-9,13H,4-5,10,19H2,1-3H3,(H,21,22).
What are the key properties of 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid?
2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid has a molecular weight of 352.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(diethylamino)phenyl]-4-[difluoro(methyl)-λ4-sulfanyl]-2-fluorobutanoic acid is sourced from PubChem (CID 144748649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).