2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride

C13H18ClF3N2OS — CID 119330052

IUPAC2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
SMILESCCCC(N)C(=O)Nc1cc(F)ccc1SCC(F)F.Cl
InChIInChI=1S/C13H17F3N2OS.ClH/c1-2-3-9(17)13(19)18-10-6-8(14)4-5-11(10)20-7-12(15)16;/h4-6,9,12H,2-3,7,17H2,1H3,(H,18,19);1H
InChIKeyDUUFKLIGWAGVQL-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.67
Rot. Bonds7

About 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride

2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride (PubChem CID 119330052) has the molecular formula C13H18ClF3N2OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
PubChem CID119330052
Molecular FormulaC13H18ClF3N2OS
Molecular Weight342.81 g/mol
Exact Mass342.08
IUPAC Name2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
SMILESCCCC(N)C(=O)Nc1cc(F)ccc1SCC(F)F.Cl
InChIInChI=1S/C13H17F3N2OS.ClH/c1-2-3-9(17)13(19)18-10-6-8(14)4-5-11(10)20-7-12(15)16;/h4-6,9,12H,2-3,7,17H2,1H3,(H,18,19);1H
InChIKeyDUUFKLIGWAGVQL-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(2-bromo-5-fluorophenyl)pentanamide
CID 107625667
2-amino-N-(4-fluoro-2-iodophenyl)pentanamide
CID 79766616
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(methylamino)acetamide
CID 119795114
2-amino-N-(2-ethoxy-4-fluorophenyl)pentanamide;hydrochloride
CID 119286704
1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111474919
(2S)-2-amino-N-(2,3,5-trifluorophenyl)pentanamide
CID 94872912
(2S)-2-amino-N-(2-chloro-5-fluorophenyl)hexanamide
CID 103831238
2-amino-N-(4-fluoro-2-methylphenyl)hexanamide
CID 54928581
1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437801
2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 43650206
(2R)-2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 93255538
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride (CID 119330052) is 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride is CCCC(N)C(=O)Nc1cc(F)ccc1SCC(F)F.Cl.
What is the InChIKey of 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride?
The InChIKey is DUUFKLIGWAGVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS.ClH/c1-2-3-9(17)13(19)18-10-6-8(14)4-5-11(10)20-7-12(15)16;/h4-6,9,12H,2-3,7,17H2,1H3,(H,18,19);1H.
What are the key properties of 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride?
2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride has a molecular weight of 342.81 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride is sourced from PubChem (CID 119330052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).