2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide

C11H13F3N2OS — CID 114233133

IUPAC2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2OS/c1-2-16-10(17)6-18-7-3-4-9(15)8(5-7)11(12,13)14/h3-5H,2,6,15H2,1H3,(H,16,17)
InChIKeyTVAPAJXUVYZPCG-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.52
Rot. Bonds4

About 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide

2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide (PubChem CID 114233133) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide
PubChem CID114233133
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2OS/c1-2-16-10(17)6-18-7-3-4-9(15)8(5-7)11(12,13)14/h3-5H,2,6,15H2,1H3,(H,16,17)
InChIKeyTVAPAJXUVYZPCG-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.52
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-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide?
The IUPAC name of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide (CID 114233133) is 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide is CCNC(=O)CSc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide?
The InChIKey is TVAPAJXUVYZPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-2-16-10(17)6-18-7-3-4-9(15)8(5-7)11(12,13)14/h3-5H,2,6,15H2,1H3,(H,16,17).
What are the key properties of 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide?
2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide has a molecular weight of 278.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 114233133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).