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

C14H15F3N2OS — CID 106432496

IUPAC3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESCc1c(C#CCN)cccc1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C14H15F3N2OS/c1-10-11(5-3-7-18)4-2-6-12(10)13(20)19-8-9-21-14(15,16)17/h2,4,6H,7-9,18H2,1H3,(H,19,20)
InChIKeyBOEZDRBSTNJFCN-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.29
Rot. Bonds4

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

3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 106432496) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID106432496
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESCc1c(C#CCN)cccc1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C14H15F3N2OS/c1-10-11(5-3-7-18)4-2-6-12(10)13(20)19-8-9-21-14(15,16)17/h2,4,6H,7-9,18H2,1H3,(H,19,20)
InChIKeyBOEZDRBSTNJFCN-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

3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507
2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103732898
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(3-aminoprop-1-ynyl)-2-methylbenzamide
CID 106346976
2-hydrazinyl-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 114188316
3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 83016925
3-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzamide
CID 103064460
5-methyl-2-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432898
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 106240647
2-fluoro-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 107358720
2-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 114188299

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 106432496) is 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is Cc1c(C#CCN)cccc1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is BOEZDRBSTNJFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-10-11(5-3-7-18)4-2-6-12(10)13(20)19-8-9-21-14(15,16)17/h2,4,6H,7-9,18H2,1H3,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
3-(3-aminoprop-1-ynyl)-2-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)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 106432496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).