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

C13H17F3N2OS — CID 43247404

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-8(2)6-18-12(19)7-20-11-4-3-9(5-10(11)17)13(14,15)16/h3-5,8H,6-7,17H2,1-2H3,(H,18,19)
InChIKeyHBTFKSBNENDMQR-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.15
Rot. Bonds5

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

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 43247404) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID43247404
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H17F3N2OS/c1-8(2)6-18-12(19)7-20-11-4-3-9(5-10(11)17)13(14,15)16/h3-5,8H,6-7,17H2,1-2H3,(H,18,19)
InChIKeyHBTFKSBNENDMQR-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.15
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

(E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 58425787
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048
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-[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
N-(3-methoxypropyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 16456147
3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
CID 142623292
N-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]acetamide
CID 10872250
N-isopropyl[(S)-3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 693717
(2S)-2-Methyl-6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2727803
N-butyl-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2912338

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide (CID 43247404) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is HBTFKSBNENDMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-8(2)6-18-12(19)7-20-11-4-3-9(5-10(11)17)13(14,15)16/h3-5,8H,6-7,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 306.35 g/mol, XLogP of 3.15, 5 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 43247404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).