2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide

C11H13F3N2OS — CID 43134933

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)C(C)Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2OS/c1-6(10(17)16-2)18-9-4-3-7(5-8(9)15)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyKBBVRBIPFPTPDB-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.51
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide (PubChem CID 43134933) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide
PubChem CID43134933
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)C(C)Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2OS/c1-6(10(17)16-2)18-9-4-3-7(5-8(9)15)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyKBBVRBIPFPTPDB-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide (CID 43134933) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide is CNC(=O)C(C)Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
The InChIKey is KBBVRBIPFPTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-6(10(17)16-2)18-9-4-3-7(5-8(9)15)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide has a molecular weight of 278.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 43134933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).