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

C13H12ClF3N2OS — CID 106432507

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNCC#Cc1ccc(C(=O)NCCSC(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2OS/c14-11-8-10(4-3-9(11)2-1-5-18)12(20)19-6-7-21-13(15,16)17/h3-4,8H,5-7,18H2,(H,19,20)
InChIKeyDIZYVBRBSMAMKV-UHFFFAOYSA-N
MW336.77 g/mol
LogP2.63
Rot. Bonds4

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

4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 106432507) has the molecular formula C13H12ClF3N2OS and a molecular weight of 336.77 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID106432507
Molecular FormulaC13H12ClF3N2OS
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNCC#Cc1ccc(C(=O)NCCSC(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2OS/c14-11-8-10(4-3-9(11)2-1-5-18)12(20)19-6-7-21-13(15,16)17/h3-4,8H,5-7,18H2,(H,19,20)
InChIKeyDIZYVBRBSMAMKV-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.63
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-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
3-(3-aminoprop-1-ynyl)-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432496
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 81293317
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414997

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 106432507) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is NCC#Cc1ccc(C(=O)NCCSC(F)(F)F)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is DIZYVBRBSMAMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2OS/c14-11-8-10(4-3-9(11)2-1-5-18)12(20)19-6-7-21-13(15,16)17/h3-4,8H,5-7,18H2,(H,19,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 336.77 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 106432507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).