3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

C14H15F3N2OS — CID 106432498

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCSC(F)(F)F)cc1C#CCN
InChIInChI=1S/C14H15F3N2OS/c1-10-4-5-12(9-11(10)3-2-6-18)13(20)19-7-8-21-14(15,16)17/h4-5,9H,6-8,18H2,1H3,(H,19,20)
InChIKeyPNBLTOFAIRLCPM-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.29
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 106432498) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID106432498
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCSC(F)(F)F)cc1C#CCN
InChIInChI=1S/C14H15F3N2OS/c1-10-4-5-12(9-11(10)3-2-6-18)13(20)19-7-8-21-14(15,16)17/h4-5,9H,6-8,18H2,1H3,(H,19,20)
InChIKeyPNBLTOFAIRLCPM-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432496
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81460123
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 106432498) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is Cc1ccc(C(=O)NCCSC(F)(F)F)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is PNBLTOFAIRLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-10-4-5-12(9-11(10)3-2-6-18)13(20)19-7-8-21-14(15,16)17/h4-5,9H,6-8,18H2,1H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 316.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 106432498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).