(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

C13H15Cl2F2N3O — CID 44582573

IUPAC(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O.2ClH/c14-9-2-1-8(11(15)4-9)3-13(19)12(16)5-10-6-17-7-18-10;;/h1-2,4,6-7,12H,3,5,16H2,(H,17,18);2*1H/t12-;;/m0../s1
InChIKeyKNTXLSPWDGBAHG-LTCKWSDVSA-N
MW338.19 g/mol
LogP2.21
Rot. Bonds5

About (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (PubChem CID 44582573) has the molecular formula C13H15Cl2F2N3O and a molecular weight of 338.19 g/mol. Its IUPAC name is (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
PubChem CID44582573
Molecular FormulaC13H15Cl2F2N3O
Molecular Weight338.19 g/mol
Exact Mass337.06
IUPAC Name(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C13H13F2N3O.2ClH/c14-9-2-1-8(11(15)4-9)3-13(19)12(16)5-10-6-17-7-18-10;;/h1-2,4,6-7,12H,3,5,16H2,(H,17,18);2*1H/t12-;;/m0../s1
InChIKeyKNTXLSPWDGBAHG-LTCKWSDVSA-N
XLogP2.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (CID 44582573) is (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The InChIKey is KNTXLSPWDGBAHG-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H13F2N3O.2ClH/c14-9-2-1-8(11(15)4-9)3-13(19)12(16)5-10-6-17-7-18-10;;/h1-2,4,6-7,12H,3,5,16H2,(H,17,18);2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
(3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride has a molecular weight of 338.19 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(2,4-difluorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is sourced from PubChem (CID 44582573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).