2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide

C12H23F3N2OS — CID 170770590

IUPAC2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide
SMILESCCCCNC(=O)C(N)CCSCCCC(F)(F)F
InChIInChI=1S/C12H23F3N2OS/c1-2-3-7-17-11(18)10(16)5-9-19-8-4-6-12(13,14)15/h10H,2-9,16H2,1H3,(H,17,18)
InChIKeyFPGNRSKGLMJWAP-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.70
Rot. Bonds10

About 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide

2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide (PubChem CID 170770590) has the molecular formula C12H23F3N2OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide.

Molecular Properties

Compound Name2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide
PubChem CID170770590
Molecular FormulaC12H23F3N2OS
Molecular Weight300.39 g/mol
Exact Mass300.15
IUPAC Name2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide
SMILESCCCCNC(=O)C(N)CCSCCCC(F)(F)F
InChIInChI=1S/C12H23F3N2OS/c1-2-3-7-17-11(18)10(16)5-9-19-8-4-6-12(13,14)15/h10H,2-9,16H2,1H3,(H,17,18)
InChIKeyFPGNRSKGLMJWAP-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide?
The IUPAC name of 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide (CID 170770590) is 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide.
What is the SMILES notation for 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide?
The canonical SMILES for 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide is CCCCNC(=O)C(N)CCSCCCC(F)(F)F.
What is the InChIKey of 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide?
The InChIKey is FPGNRSKGLMJWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2OS/c1-2-3-7-17-11(18)10(16)5-9-19-8-4-6-12(13,14)15/h10H,2-9,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide?
2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide has a molecular weight of 300.39 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-4-(4,4,4-trifluorobutylsulfanyl)butanamide is sourced from PubChem (CID 170770590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).