7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide

C15H21F3N2OS — CID 119795100

IUPAC7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide
SMILESNCCCCCCC(=O)Nc1cc(F)ccc1SCC(F)F
InChIInChI=1S/C15H21F3N2OS/c16-11-6-7-13(22-10-14(17)18)12(9-11)20-15(21)5-3-1-2-4-8-19/h6-7,9,14H,1-5,8,10,19H2,(H,20,21)
InChIKeyDGIFKQDCXSMCCJ-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.03
Rot. Bonds10

About 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide

7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide (PubChem CID 119795100) has the molecular formula C15H21F3N2OS and a molecular weight of 334.41 g/mol. Its IUPAC name is 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide
PubChem CID119795100
Molecular FormulaC15H21F3N2OS
Molecular Weight334.41 g/mol
Exact Mass334.13
IUPAC Name7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide
SMILESNCCCCCCC(=O)Nc1cc(F)ccc1SCC(F)F
InChIInChI=1S/C15H21F3N2OS/c16-11-6-7-13(22-10-14(17)18)12(9-11)20-15(21)5-3-1-2-4-8-19/h6-7,9,14H,1-5,8,10,19H2,(H,20,21)
InChIKeyDGIFKQDCXSMCCJ-UHFFFAOYSA-N
XLogP4.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(methylamino)acetamide
CID 119795114
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
7-amino-N-[4-fluoro-2-(propan-2-ylamino)phenyl]heptanamide
CID 119873503
7-amino-N-(4-fluoro-2-methylphenyl)heptanamide;hydrochloride
CID 119679598
4-amino-N-(2,4-difluorophenyl)butanamide;hydrochloride
CID 119262959
7-amino-N-[2-(2,2-difluoroethoxy)phenyl]heptanamide
CID 119814461
2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
CID 119330052
4-amino-N-(5-fluoro-2-methylphenyl)butanamide;hydrochloride
CID 119263253
4-amino-N-[4-fluoro-2-(propan-2-ylamino)phenyl]butanamide
CID 119873547
2-(2-aminoethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-1,3-thiazole-4-carboxamide
CID 120634539
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015903
6-amino-N-(2-methylsulfanylphenyl)hexanamide
CID 43702694

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide?
The IUPAC name of 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide (CID 119795100) is 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide.
What is the SMILES notation for 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide?
The canonical SMILES for 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide is NCCCCCCC(=O)Nc1cc(F)ccc1SCC(F)F.
What is the InChIKey of 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide?
The InChIKey is DGIFKQDCXSMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2OS/c16-11-6-7-13(22-10-14(17)18)12(9-11)20-15(21)5-3-1-2-4-8-19/h6-7,9,14H,1-5,8,10,19H2,(H,20,21).
What are the key properties of 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide?
7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide has a molecular weight of 334.41 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]heptanamide is sourced from PubChem (CID 119795100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).