N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide

C12H22F3NOS — CID 88902638

IUPACN-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide
SMILESCCCSCC(C(=O)NCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3NOS/c1-5-6-18-7-9(12(13,14)15)10(17)16-8-11(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyZFAJTERRLUTVPI-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.47
Rot. Bonds6

About N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide

N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide (PubChem CID 88902638) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide
PubChem CID88902638
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC NameN-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide
SMILESCCCSCC(C(=O)NCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3NOS/c1-5-6-18-7-9(12(13,14)15)10(17)16-8-11(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyZFAJTERRLUTVPI-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide?
The IUPAC name of N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide (CID 88902638) is N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide is CCCSCC(C(=O)NCC(C)(C)C)C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide?
The InChIKey is ZFAJTERRLUTVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-5-6-18-7-9(12(13,14)15)10(17)16-8-11(2,3)4/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide?
N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide has a molecular weight of 285.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide is sourced from PubChem (CID 88902638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).