2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide

C10H17F4NOS — CID 89469314

IUPAC2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
SMILESCSCCCNC(=O)C(F)(C(C)C)C(F)(F)F
InChIInChI=1S/C10H17F4NOS/c1-7(2)9(11,10(12,13)14)8(16)15-5-4-6-17-3/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeySHUPNQSMAJDPEL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.78
Rot. Bonds6

About 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide

2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide (PubChem CID 89469314) has the molecular formula C10H17F4NOS and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
PubChem CID89469314
Molecular FormulaC10H17F4NOS
Molecular Weight275.31 g/mol
Exact Mass275.10
IUPAC Name2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
SMILESCSCCCNC(=O)C(F)(C(C)C)C(F)(F)F
InChIInChI=1S/C10H17F4NOS/c1-7(2)9(11,10(12,13)14)8(16)15-5-4-6-17-3/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeySHUPNQSMAJDPEL-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.78
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 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
The IUPAC name of 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide (CID 89469314) is 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
The canonical SMILES for 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide is CSCCCNC(=O)C(F)(C(C)C)C(F)(F)F.
What is the InChIKey of 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
The InChIKey is SHUPNQSMAJDPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F4NOS/c1-7(2)9(11,10(12,13)14)8(16)15-5-4-6-17-3/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide?
2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide has a molecular weight of 275.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 89469314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).