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

C11H13F3N2OS — CID 55059818

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2OS/c1-16-10(17)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeySFJGKHHPOWRRSD-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.52
Rot. Bonds4

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

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide (PubChem CID 55059818) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide
PubChem CID55059818
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H13F3N2OS/c1-16-10(17)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeySFJGKHHPOWRRSD-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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Related Compounds

(2S)-2-Methyl-6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2727803
N-ethyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2897367
N-(2-methylpropyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2973011
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 10890648
2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(propan-2-yl)acetamide
CID 3149579
2-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 3774216
3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
CID 142623292
Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790
N-isopropyl[(S)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 693717
N-butyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2912338
N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2918927

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide (CID 55059818) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide is CNC(=O)CCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
The InChIKey is SFJGKHHPOWRRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-16-10(17)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3,(H,16,17).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide 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 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 55059818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).