2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide

C12H23F3N2OS — CID 170770464

IUPAC2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)(C)CCSCCC(N)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H23F3N2OS/c1-11(2,3)5-7-19-6-4-9(16)10(18)17-8-12(13,14)15/h9H,4-8,16H2,1-3H3,(H,17,18)
InChIKeyIPTRCZBALSHISA-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.55
Rot. Bonds7

About 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide

2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 170770464) has the molecular formula C12H23F3N2OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID170770464
Molecular FormulaC12H23F3N2OS
Molecular Weight300.39 g/mol
Exact Mass300.15
IUPAC Name2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)(C)CCSCCC(N)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H23F3N2OS/c1-11(2,3)5-7-19-6-4-9(16)10(18)17-8-12(13,14)15/h9H,4-8,16H2,1-3H3,(H,17,18)
InChIKeyIPTRCZBALSHISA-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.55
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-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 170770464) is 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide is CC(C)(C)CCSCCC(N)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is IPTRCZBALSHISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2OS/c1-11(2,3)5-7-19-6-4-9(16)10(18)17-8-12(13,14)15/h9H,4-8,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide?
2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 300.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,3-dimethylbutylsulfanyl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 170770464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).